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CHEMBRIDGE-ZINC00438687

 MMsINC code: MMs00615334
Type: Neutral
Formula: C17H16N2O
SMILES:   o1nc(nc1-c1ccc(cc1)CC)-c1ccccc1C
InChI:   InChI=1/C17H16N2O/c1-3-13-8-10-14(11-9-13)17-18-16(19-20-17)15-7-5-4-6-12(15)2/h4-11H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=88.2168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.328 g/mol  logS: -7.50063  SlogP: 4.27439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155248  Sterimol/B1: 2.03485  Sterimol/B2: 3.44735  Sterimol/B3: 4.36767
  Sterimol/B4: 4.41451  Sterimol/L: 17.2804 
 
 Surface and Volume Properties
  Accessible surface: 519.857  Positive charged surface: 302.882  Negative charged surface: 216.974  Volume: 268.125
  Hydrophobic surface: 456.449  Hydrophilic surface: 63.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.