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PUBCHEM-ZINC01459404

 MMsINC code: MMs02808382
Type: Neutral
Formula: C19H24N2O
SMILES:   OC1(Cn2ccnc2)/C(/CCCC1(C)C)=C/c1ccccc1
InChI:   InChI=1/C19H24N2O/c1-18(2)10-6-9-17(13-16-7-4-3-5-8-16)19(18,22)14-21-12-11-20-15-21/h3-5,7-8,11-13,15,22H,6,9-10,14H2,1-2H3/b17-13-/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=178.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.414 g/mol  logS: -3.31694  SlogP: 4.1743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278913  Sterimol/B1: 2.19984  Sterimol/B2: 5.30457  Sterimol/B3: 5.38822
  Sterimol/B4: 6.39189  Sterimol/L: 12.3463 
 
 Surface and Volume Properties
  Accessible surface: 487.285  Positive charged surface: 338.816  Negative charged surface: 148.469  Volume: 302.875
  Hydrophobic surface: 418.497  Hydrophilic surface: 68.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.