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ASINEX-ZINC03899653

 MMsINC code: MMs00292832
Type: Neutral
Formula: C18H18N2O
SMILES:   OC(c1ccc(cc1)C)(c1ccccc1)c1nccn1C
InChI:   InChI=1/C18H18N2O/c1-14-8-10-16(11-9-14)18(21,15-6-4-3-5-7-15)17-19-12-13-20(17)2/h3-13,21H,1-2H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=88.7212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.355 g/mol  logS: -3.49567  SlogP: 3.68342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292741  Sterimol/B1: 3.16067  Sterimol/B2: 3.30933  Sterimol/B3: 4.54753
  Sterimol/B4: 7.84447  Sterimol/L: 12.5404 
 
 Surface and Volume Properties
  Accessible surface: 511.937  Positive charged surface: 335.442  Negative charged surface: 176.495  Volume: 285.25
  Hydrophobic surface: 468.574  Hydrophilic surface: 43.363
 
 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.