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CHEMBRIDGE-ZINC00937000

 MMsINC code: MMs00645802
Type: Neutral
Formula: C27H23N3O4
SMILES:   O(c1nnc(c(-c2ccccc2)c1C(OCC)=O)-c1ccccc1)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C27H23N3O4/c1-3-33-27(32)24-23(19-10-6-4-7-11-19)25(20-12-8-5-9-13-20)29-30-26(24)34-22-16-14-21(15-17-22)28-18(2)31/h4-17H,3H2,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.498 g/mol  logS: -7.95348  SlogP: 5.738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070828  Sterimol/B1: 2.07886  Sterimol/B2: 2.5298  Sterimol/B3: 5.70099
  Sterimol/B4: 12.155  Sterimol/L: 19.4315 
 
 Surface and Volume Properties
  Accessible surface: 758.854  Positive charged surface: 457.351  Negative charged surface: 298.468  Volume: 433.375
  Hydrophobic surface: 623.679  Hydrophilic surface: 135.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.