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IBS-ZINC05561436

 MMsINC code: MMs01955988
Type: Neutral
Formula: C18H17N3O2
SMILES:   o1nc(nc1-c1ccccc1C(=O)N(C)C)-c1cc(ccc1)C
InChI:   InChI=1/C18H17N3O2/c1-12-7-6-8-13(11-12)16-19-17(23-20-16)14-9-4-5-10-15(14)18(22)21(2)3/h4-11H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.353 g/mol  logS: -6.55163  SlogP: 3.41382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021883  Sterimol/B1: 3.29785  Sterimol/B2: 3.34476  Sterimol/B3: 3.48436
  Sterimol/B4: 7.55509  Sterimol/L: 15.5842 
 
 Surface and Volume Properties
  Accessible surface: 562.33  Positive charged surface: 361.51  Negative charged surface: 200.82  Volume: 299
  Hydrophobic surface: 492.645  Hydrophilic surface: 69.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.