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PUBCHEM-ZINC02129782

 MMsINC code: MMs02874361
Type: Neutral
Formula: C19H17N3O2
SMILES:   Oc1ccc(cc1)CCN1C=Nc2c(n(c3c2cccc3)C)C1=O
InChI:   InChI=1/C19H17N3O2/c1-21-16-5-3-2-4-15(16)17-18(21)19(24)22(12-20-17)11-10-13-6-8-14(23)9-7-13/h2-9,12,23H,10-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.364 g/mol  logS: -3.78599  SlogP: 3.60137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147588  Sterimol/B1: 1.969  Sterimol/B2: 2.694  Sterimol/B3: 2.77701
  Sterimol/B4: 7.0335  Sterimol/L: 18.7376 
 
 Surface and Volume Properties
  Accessible surface: 568.053  Positive charged surface: 360.16  Negative charged surface: 202.333  Volume: 305.25
  Hydrophobic surface: 454.326  Hydrophilic surface: 113.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.