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CHEMBRIDGE-ZINC04750158

 MMsINC code: MMs00783633
Type: Ionized
Formula: C12H25N2O+
SMILES:   O=C(NC1CC[NH+](CC1)C)CCCCC
InChI:   InChI=1/C12H24N2O/c1-3-4-5-6-12(15)13-11-7-9-14(2)10-8-11/h11H,3-10H2,1-2H3,(H,13,15)/p+1

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Potential Energy
Epot(MMFF94)=-0.638162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.345 g/mol  logS: -1.94378  SlogP: 0.36  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338747  Sterimol/B1: 2.8605  Sterimol/B2: 3.24873  Sterimol/B3: 3.62745
  Sterimol/B4: 3.74664  Sterimol/L: 17.4841 
 
 Surface and Volume Properties
  Accessible surface: 493.407  Positive charged surface: 425.428  Negative charged surface: 67.9794  Volume: 243.25
  Hydrophobic surface: 384.561  Hydrophilic surface: 108.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00783632
CHEMBRIDGE-ZINC04750158