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IBS-ZINC02135049

 MMsINC code: MMs01793754
Type: Ionized
Formula: C20H18N3O4-
SMILES:   O=C1N(C=Nc2c1cccc2)C(Cc1ccccc1)C(=O)NC(C(=O)[O-])C
InChI:   InChI=1/C20H19N3O4/c1-13(20(26)27)22-18(24)17(11-14-7-3-2-4-8-14)23-12-21-16-10-6-5-9-15(16)19(23)25/h2-10,12-13,17H,11H2,1H3,(H,22,24)(H,26,27)/p-1/t13-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.381 g/mol  logS: -4.56718  SlogP: 0.66807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146751  Sterimol/B1: 2.17072  Sterimol/B2: 3.67914  Sterimol/B3: 4.44455
  Sterimol/B4: 9.28919  Sterimol/L: 16.0883 
 
 Surface and Volume Properties
  Accessible surface: 615.791  Positive charged surface: 323.32  Negative charged surface: 292.471  Volume: 341
  Hydrophobic surface: 437.412  Hydrophilic surface: 178.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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: 1
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Parent related molecule:


MMs01793753
IBS-ZINC02135049