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CHEMBLOCK-ZINC04776603

 MMsINC code: MMs00579143
Type: Neutral
Formula: C17H22N2O2
SMILES:   o1nc(cc1CN1CC(CCC1)C)-c1ccc(OC)cc1
InChI:   InChI=1/C17H22N2O2/c1-13-4-3-9-19(11-13)12-16-10-17(18-21-16)14-5-7-15(20-2)8-6-14/h5-8,10,13H,3-4,9,11-12H2,1-2H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=68.2693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.375 g/mol  logS: -3.45708  SlogP: 3.8485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433792  Sterimol/B1: 3.32901  Sterimol/B2: 3.61137  Sterimol/B3: 3.91993
  Sterimol/B4: 4.55805  Sterimol/L: 18.2706 
 
 Surface and Volume Properties
  Accessible surface: 548.936  Positive charged surface: 387.057  Negative charged surface: 161.879  Volume: 292.125
  Hydrophobic surface: 481.526  Hydrophilic surface: 67.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00579144
CHEMBLOCK-ZINC04776603