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CHEMBRIDGE-ZINC03682126

 MMsINC code: MMs00754193
Type: Neutral
Formula: C13H26N2
SMILES:   N(CC1CCC=CC1)(CCN(C)C)CC
InChI:   InChI=1/C13H26N2/c1-4-15(11-10-14(2)3)12-13-8-6-5-7-9-13/h5-6,13H,4,7-12H2,1-3H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=46.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.365 g/mol  logS: -0.72358  SlogP: 2.2262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862717  Sterimol/B1: 2.14579  Sterimol/B2: 2.6277  Sterimol/B3: 4.17449
  Sterimol/B4: 6.66882  Sterimol/L: 14.3743 
 
 Surface and Volume Properties
  Accessible surface: 474.68  Positive charged surface: 399.02  Negative charged surface: 75.6597  Volume: 250.375
  Hydrophobic surface: 419.597  Hydrophilic surface: 55.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00754194
CHEMBRIDGE-ZINC03682126


MMs00754195
CHEMBRIDGE-ZINC03682126