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PUBCHEM-ZINC06691805

 MMsINC code: MMs03839364
Type: Ionized
Formula: C13H25N2O+
SMILES:   O=C1N(CCCCC1)CCC1[NH2+]CCCC1
InChI:   InChI=1/C13H24N2O/c16-13-7-2-1-5-10-15(13)11-8-12-6-3-4-9-14-12/h12,14H,1-11H2/p+1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=10.8368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.356 g/mol  logS: -0.99166  SlogP: 0.895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677021  Sterimol/B1: 3.06946  Sterimol/B2: 3.13757  Sterimol/B3: 3.51623
  Sterimol/B4: 4.79839  Sterimol/L: 14.6315 
 
 Surface and Volume Properties
  Accessible surface: 472.107  Positive charged surface: 395.964  Negative charged surface: 76.1435  Volume: 248.375
  Hydrophobic surface: 407.339  Hydrophilic surface: 64.768
 
 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:


MMs03839363
PUBCHEM-ZINC06691805