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PUBCHEM-ZINC03677298

 MMsINC code: MMs03039368
Type: Ionized
Formula: C11H23N2O+
SMILES:   OC(CN1CC[NH2+]CC1)C1CCCC1
InChI:   InChI=1/C11H22N2O/c14-11(10-3-1-2-4-10)9-13-7-5-12-6-8-13/h10-12,14H,1-9H2/p+1/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=53.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.318 g/mol  logS: -0.83643  SlogP: -0.5835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941903  Sterimol/B1: 2.46517  Sterimol/B2: 2.63869  Sterimol/B3: 4.14158
  Sterimol/B4: 4.15823  Sterimol/L: 13.5154 
 
 Surface and Volume Properties
  Accessible surface: 437.081  Positive charged surface: 390.297  Negative charged surface: 46.7839  Volume: 216.75
  Hydrophobic surface: 348.028  Hydrophilic surface: 89.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03039367
PUBCHEM-ZINC03677298