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PUBCHEM-ZINC00990119

 MMsINC code: MMs02751010
Type: Neutral
Formula: C17H16N2O
SMILES:   Oc1ccc(cc1-c1n(ncc1)-c1ccccc1)CC
InChI:   InChI=1/C17H16N2O/c1-2-13-8-9-17(20)15(12-13)16-10-11-18-19(16)14-6-4-3-5-7-14/h3-12,20H,2H2,1H3

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Potential Energy
Epot(MMFF94)=81.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.328 g/mol  logS: -4.56116  SlogP: 3.80727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267981  Sterimol/B1: 2.26266  Sterimol/B2: 4.12108  Sterimol/B3: 5.76228
  Sterimol/B4: 6.60656  Sterimol/L: 10.9559 
 
 Surface and Volume Properties
  Accessible surface: 495.965  Positive charged surface: 314.771  Negative charged surface: 181.194  Volume: 270.375
  Hydrophobic surface: 416.324  Hydrophilic surface: 79.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.