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ASINEX-ZINC00813580

 MMsINC code: MMs00177037
Type: Tautomer
Formula: C21H19N3O3
SMILES:   O=C1/C(=C(/O)\C)/C(N(CCc2c3c([nH]c2)cccc3)C1=O)c1ncccc1
InChI:   InChI=1/C21H19N3O3/c1-13(25)18-19(17-8-4-5-10-22-17)24(21(27)20(18)26)11-9-14-12-23-16-7-3-2-6-15(14)16/h2-8,10,12,19,23,25H,9,11H2,1H3/b18-13-/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.401 g/mol  logS: -3.11611  SlogP: 3.18547  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0767193  Sterimol/B1: 2.33371  Sterimol/B2: 5.27782  Sterimol/B3: 5.56484
  Sterimol/B4: 5.64479  Sterimol/L: 16.161 
 
 Surface and Volume Properties
  Accessible surface: 582.915  Positive charged surface: 339.474  Negative charged surface: 238.883  Volume: 342.25
  Hydrophobic surface: 419.939  Hydrophilic surface: 162.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00177035
ASINEX-ZINC00813580