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NIH-ZINC04041648

 MMsINC code: MMs02529000
Type: Neutral
Formula: C26H30N2O5
SMILES:   O1CCN(CC1)CCN1C(C(C(=O)c2ccc(OCCC)cc2)C(=O)C1=O)c1ccccc1
InChI:   InChI=1/C26H30N2O5/c1-2-16-33-21-10-8-20(9-11-21)24(29)22-23(19-6-4-3-5-7-19)28(26(31)25(22)30)13-12-27-14-17-32-18-15-27/h3-11,22-23H,2,12-18H2,1H3/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.535 g/mol  logS: -4.52967  SlogP: 2.8546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599146  Sterimol/B1: 3.68825  Sterimol/B2: 4.47923  Sterimol/B3: 5.30343
  Sterimol/B4: 7.03154  Sterimol/L: 22.1713 
 
 Surface and Volume Properties
  Accessible surface: 769.487  Positive charged surface: 512.866  Negative charged surface: 256.622  Volume: 440.875
  Hydrophobic surface: 633.165  Hydrophilic surface: 136.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02529002
NIH-ZINC04041648


MMs02529007
NIH-ZINC04041648


MMs02529003
NIH-ZINC04041648


MMs02529004
NIH-ZINC04041648


MMs02529006
NIH-ZINC04041648


MMs02529005
NIH-ZINC04041648


MMs02529001
NIH-ZINC04041648