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PUBCHEM-ZINC00043188

 MMsINC code: MMs02629218
Type: Neutral
Formula: C15H16N2O2
SMILES:   O(C)c1ccc(cc1)C(=O)Nc1nc(cc(c1)C)C
InChI:   InChI=1/C15H16N2O2/c1-10-8-11(2)16-14(9-10)17-15(18)12-4-6-13(19-3)7-5-12/h4-9H,1-3H3,(H,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.305 g/mol  logS: -3.24568  SlogP: 2.95934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00821411  Sterimol/B1: 2.30519  Sterimol/B2: 2.52423  Sterimol/B3: 2.5821
  Sterimol/B4: 7.15507  Sterimol/L: 16.3299 
 
 Surface and Volume Properties
  Accessible surface: 512.221  Positive charged surface: 337.144  Negative charged surface: 175.077  Volume: 256.125
  Hydrophobic surface: 451.665  Hydrophilic surface: 60.556
 
 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.