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KEYORGANICS-ZINC04089693

 MMsINC code: MMs02122009
Type: Neutral
Formula: C19H18N2O
SMILES:   OCc1cn(nc1-c1cc2CCCc2cc1)-c1ccccc1
InChI:   InChI=1/C19H18N2O/c22-13-17-12-21(18-7-2-1-3-8-18)20-19(17)16-10-9-14-5-4-6-15(14)11-16/h1-3,7-12,22H,4-6,13H2

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Potential Energy
Epot(MMFF94)=78.3193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.366 g/mol  logS: -5.06601  SlogP: 3.78664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268676  Sterimol/B1: 2.85587  Sterimol/B2: 3.19694  Sterimol/B3: 3.24149
  Sterimol/B4: 8.15322  Sterimol/L: 16.2164 
 
 Surface and Volume Properties
  Accessible surface: 551.398  Positive charged surface: 330.137  Negative charged surface: 221.261  Volume: 294.125
  Hydrophobic surface: 467.556  Hydrophilic surface: 83.842
 
 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.