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ENAMINE-ZINC00525749

 MMsINC code: MMs01232590
Type: Neutral
Formula: C14H18N2O
SMILES:   OC(c1ccccc1)c1n(C)c(nc1)C(C)C
InChI:   InChI=1/C14H18N2O/c1-10(2)14-15-9-12(16(14)3)13(17)11-7-5-4-6-8-11/h4-10,13,17H,1-3H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=38.8694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.311 g/mol  logS: -1.97078  SlogP: 3.0799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17757  Sterimol/B1: 1.97946  Sterimol/B2: 3.54718  Sterimol/B3: 4.79986
  Sterimol/B4: 5.71014  Sterimol/L: 13.4225 
 
 Surface and Volume Properties
  Accessible surface: 468.371  Positive charged surface: 310.798  Negative charged surface: 157.573  Volume: 244
  Hydrophobic surface: 374.906  Hydrophilic surface: 93.465
 
 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.