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IFLAB-ZINC03070965

 MMsINC code: MMs02005011
Type: Neutral
Formula: C21H19N3O3
SMILES:   OC(=O)C(NC(=O)Cc1c2c([nH]c1)cccc2)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H19N3O3/c25-20(10-14-12-23-18-8-4-2-6-16(14)18)24-19(21(26)27)9-13-11-22-17-7-3-1-5-15(13)17/h1-8,11-12,19,22-23H,9-10H2,(H,24,25)(H,26,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.401 g/mol  logS: -3.99749  SlogP: 3.00374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141613  Sterimol/B1: 2.50728  Sterimol/B2: 3.54665  Sterimol/B3: 6.08503
  Sterimol/B4: 8.11168  Sterimol/L: 14.1973 
 
 Surface and Volume Properties
  Accessible surface: 624.504  Positive charged surface: 359.652  Negative charged surface: 257.61  Volume: 341.25
  Hydrophobic surface: 428.667  Hydrophilic surface: 195.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02005012
IFLAB-ZINC03070965