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PUBCHEM-ZINC00325065

 MMsINC code: MMs02654587
Type: Neutral
Formula: C18H17N3O2
SMILES:   o1nc(nc1-c1ccccc1)CC(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C18H17N3O2/c1-12-8-9-15(10-13(12)2)19-17(22)11-16-20-18(23-21-16)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.353 g/mol  logS: -6.16303  SlogP: 3.53461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679119  Sterimol/B1: 2.44468  Sterimol/B2: 3.38624  Sterimol/B3: 4.82229
  Sterimol/B4: 6.56544  Sterimol/L: 17.9275 
 
 Surface and Volume Properties
  Accessible surface: 588.731  Positive charged surface: 336.827  Negative charged surface: 251.903  Volume: 298.5
  Hydrophobic surface: 494.082  Hydrophilic surface: 94.649
 
 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.