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ASINEX-ZINC03899652

 MMsINC code: MMs00292831
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-/m0/s1

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Potential Energy
Epot(MMFF94)=99.1132 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: 0.273743  Sterimol/B1: 3.88812  Sterimol/B2: 4.70899  Sterimol/B3: 5.20509
  Sterimol/B4: 6.2802  Sterimol/L: 12.3204 
 
 Surface and Volume Properties
  Accessible surface: 519.189  Positive charged surface: 339.914  Negative charged surface: 179.275  Volume: 284.375
  Hydrophobic surface: 481.43  Hydrophilic surface: 37.759
 
 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.