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CHEMBRIDGE-ZINC04858144

 MMsINC code: MMs00804248
Type: Neutral
Formula: C18H17N3O2
SMILES:   o1nc(nc1CNC(=O)c1cc(ccc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C18H17N3O2/c1-12-6-8-14(9-7-12)17-20-16(23-21-17)11-19-18(22)15-5-3-4-13(2)10-15/h3-10H,11H2,1-2H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.353 g/mol  logS: -6.0456  SlogP: 3.54984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393101  Sterimol/B1: 2.8752  Sterimol/B2: 3.16519  Sterimol/B3: 4.16344
  Sterimol/B4: 6.08609  Sterimol/L: 19.5751 
 
 Surface and Volume Properties
  Accessible surface: 596.183  Positive charged surface: 330.385  Negative charged surface: 265.798  Volume: 300.125
  Hydrophobic surface: 494.337  Hydrophilic surface: 101.846
 
 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.