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PUBCHEM-ZINC04475752

 MMsINC code: MMs03124669
Type: Tautomer
Formula: C19H18N2O2
SMILES:   OC1(CC(C2C(=NNC2=O)C1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H18N2O2/c22-18-17-15(13-7-3-1-4-8-13)11-19(23,12-16(17)20-21-18)14-9-5-2-6-10-14/h1-10,15,17,23H,11-12H2,(H,21,22)/t15-,17+,19+/m0/s1

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Potential Energy
Epot(MMFF94)=344.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.365 g/mol  logS: -3.70829  SlogP: 2.8653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.459131  Sterimol/B1: 3.40745  Sterimol/B2: 3.69875  Sterimol/B3: 4.67442
  Sterimol/B4: 6.3539  Sterimol/L: 10.2201 
 
 Surface and Volume Properties
  Accessible surface: 437.419  Positive charged surface: 280.161  Negative charged surface: 157.258  Volume: 272.125
  Hydrophobic surface: 302.314  Hydrophilic surface: 135.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs03124668
PUBCHEM-ZINC04475752