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CHEMDIV-ZINC06772276

 MMsINC code: MMs01019884
Type: Neutral
Formula: C18H17N3O2
SMILES:   O(C)c1cc(NC(=O)c2n(nc(c2)C)-c2ccccc2)ccc1
InChI:   InChI=1/C18H17N3O2/c1-13-11-17(21(20-13)15-8-4-3-5-9-15)18(22)19-14-7-6-10-16(12-14)23-2/h3-12H,1-2H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.353 g/mol  logS: -4.02547  SlogP: 3.44162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424505  Sterimol/B1: 2.1703  Sterimol/B2: 3.2113  Sterimol/B3: 3.59138
  Sterimol/B4: 10.1615  Sterimol/L: 15.3087 
 
 Surface and Volume Properties
  Accessible surface: 576.235  Positive charged surface: 355.957  Negative charged surface: 220.278  Volume: 299.875
  Hydrophobic surface: 520.879  Hydrophilic surface: 55.356
 
 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.