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CHEMBLOCK-ZINC04776606

 MMsINC code: MMs00579145
Type: Neutral
Formula: C15H18N2O2
SMILES:   o1nc(cc1CN1CCCC1)-c1ccc(OC)cc1
InChI:   InChI=1/C15H18N2O2/c1-18-13-6-4-12(5-7-13)15-10-14(19-16-15)11-17-8-2-3-9-17/h4-7,10H,2-3,8-9,11H2,1H3

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Potential Energy
Epot(MMFF94)=66.4283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.321 g/mol  logS: -3.05354  SlogP: 3.2124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409681  Sterimol/B1: 2.68595  Sterimol/B2: 3.21979  Sterimol/B3: 3.59137
  Sterimol/B4: 5.90187  Sterimol/L: 16.7506 
 
 Surface and Volume Properties
  Accessible surface: 514.408  Positive charged surface: 361.51  Negative charged surface: 152.898  Volume: 259.375
  Hydrophobic surface: 463.168  Hydrophilic surface: 51.24
 
 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


MMs00579146
CHEMBLOCK-ZINC04776606