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ASINEX-ZINC04908555

 MMsINC code: MMs00402540
Type: Neutral
Formula: C18H18N2O2
SMILES:   O(CC(O)Cn1ccnc1)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C18H18N2O2/c21-17(12-20-11-10-19-14-20)13-22-18-8-6-16(7-9-18)15-4-2-1-3-5-15/h1-11,14,17,21H,12-13H2/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=85.3466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.354 g/mol  logS: -3.95167  SlogP: 3.2564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239743  Sterimol/B1: 3.31584  Sterimol/B2: 3.55399  Sterimol/B3: 3.88054
  Sterimol/B4: 4.81832  Sterimol/L: 19.847 
 
 Surface and Volume Properties
  Accessible surface: 571.845  Positive charged surface: 349.301  Negative charged surface: 211.473  Volume: 295.875
  Hydrophobic surface: 493.018  Hydrophilic surface: 78.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.