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PUBCHEM-ZINC06293097

 MMsINC code: MMs03660573
Type: Ionized
Formula: C12H23N2O+
SMILES:   O=C1N(CCCCC1)CC1[NH2+]CCCC1
InChI:   InChI=1/C12H22N2O/c15-12-7-2-1-5-9-14(12)10-11-6-3-4-8-13-11/h11,13H,1-10H2/p+1/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=10.0479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.329 g/mol  logS: -0.78989  SlogP: 0.5049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961779  Sterimol/B1: 3.22027  Sterimol/B2: 3.36319  Sterimol/B3: 3.52348
  Sterimol/B4: 4.42285  Sterimol/L: 13.0954 
 
 Surface and Volume Properties
  Accessible surface: 436.126  Positive charged surface: 367.983  Negative charged surface: 68.1427  Volume: 229
  Hydrophobic surface: 397.725  Hydrophilic surface: 38.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03660572
PUBCHEM-ZINC06293097