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CHEMDIV-ZINC03614393

 MMsINC code: MMs00911264
Type: Neutral
Formula: C25H30N2O5
SMILES:   O1CCOC12CCN(CC2)C(C(=O)Nc1ccc(cc1)C(C)C)c1cc2OCOc2cc1
InChI:   InChI=1/C25H30N2O5/c1-17(2)18-3-6-20(7-4-18)26-24(28)23(19-5-8-21-22(15-19)30-16-29-21)27-11-9-25(10-12-27)31-13-14-32-25/h3-8,15,17,23H,9-14,16H2,1-2H3,(H,26,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.524 g/mol  logS: -5.75468  SlogP: 4.1529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626771  Sterimol/B1: 3.06142  Sterimol/B2: 4.72654  Sterimol/B3: 5.73781
  Sterimol/B4: 9.1111  Sterimol/L: 18.6148 
 
 Surface and Volume Properties
  Accessible surface: 723.492  Positive charged surface: 529.98  Negative charged surface: 193.512  Volume: 421.5
  Hydrophobic surface: 590.905  Hydrophilic surface: 132.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00911265
CHEMDIV-ZINC03614393