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NCID-ZINC04915399

 MMsINC code: MMs02415696
Type: Neutral
Formula: C21H24N2O5
SMILES:   O(C(=O)C(NC(=O)CNC(OCc1ccccc1)=O)Cc1ccccc1)CC
InChI:   InChI=1/C21H24N2O5/c1-2-27-20(25)18(13-16-9-5-3-6-10-16)23-19(24)14-22-21(26)28-15-17-11-7-4-8-12-17/h3-12,18H,2,13-15H2,1H3,(H,22,26)(H,23,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -4.34515  SlogP: 2.46977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581507  Sterimol/B1: 2.53524  Sterimol/B2: 3.2908  Sterimol/B3: 4.69354
  Sterimol/B4: 11.404  Sterimol/L: 19.1083 
 
 Surface and Volume Properties
  Accessible surface: 722.596  Positive charged surface: 447.923  Negative charged surface: 274.673  Volume: 373.125
  Hydrophobic surface: 564.416  Hydrophilic surface: 158.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.