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CHEMDIV-ZINC06822993

 MMsINC code: MMs01044458
Type: Neutral
Formula: C19H17N3O2
SMILES:   o1c(nnc1-c1ccccc1)C1CC(=O)N(C1)c1ccc(cc1)C
InChI:   InChI=1/C19H17N3O2/c1-13-7-9-16(10-8-13)22-12-15(11-17(22)23)19-21-20-18(24-19)14-5-3-2-4-6-14/h2-10,15H,11-12H2,1H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.364 g/mol  logS: -5.48844  SlogP: 3.56552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677254  Sterimol/B1: 2.48518  Sterimol/B2: 3.47215  Sterimol/B3: 3.97823
  Sterimol/B4: 7.61477  Sterimol/L: 18.1915 
 
 Surface and Volume Properties
  Accessible surface: 585.291  Positive charged surface: 329.997  Negative charged surface: 255.294  Volume: 307.5
  Hydrophobic surface: 499.093  Hydrophilic surface: 86.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.