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ASINEX-ZINC04385929

 MMsINC code: MMs00330608
Type: Neutral
Formula: C15H18N2O2
SMILES:   O(CCn1ccnc1)c1ccc(cc1OC)\C=C\C
InChI:   InChI=1/C15H18N2O2/c1-3-4-13-5-6-14(15(11-13)18-2)19-10-9-17-8-7-16-12-17/h3-8,11-12H,9-10H2,1-2H3/b4-3+

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Potential Energy
Epot(MMFF94)=68.6215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.321 g/mol  logS: -3.2053  SlogP: 3.2702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348079  Sterimol/B1: 2.57497  Sterimol/B2: 3.4956  Sterimol/B3: 3.72099
  Sterimol/B4: 8.78467  Sterimol/L: 16.0762 
 
 Surface and Volume Properties
  Accessible surface: 538.364  Positive charged surface: 394.735  Negative charged surface: 143.629  Volume: 266.25
  Hydrophobic surface: 472.464  Hydrophilic surface: 65.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.