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PUBCHEM-ZINC06158119

 MMsINC code: MMs03569124
Type: Ionized
Formula: C13H25N2O+
SMILES:   O=C1NCCCCC1[NH2+]C1CCCCCC1
InChI:   InChI=1/C13H24N2O/c16-13-12(9-5-6-10-14-13)15-11-7-3-1-2-4-8-11/h11-12,15H,1-10H2,(H,14,16)/p+1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=39.4682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.356 g/mol  logS: -2.24617  SlogP: 0.9413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118533  Sterimol/B1: 2.99545  Sterimol/B2: 3.13363  Sterimol/B3: 3.67149
  Sterimol/B4: 5.25868  Sterimol/L: 12.7725 
 
 Surface and Volume Properties
  Accessible surface: 453.552  Positive charged surface: 364.518  Negative charged surface: 89.0334  Volume: 245.375
  Hydrophobic surface: 376.512  Hydrophilic surface: 77.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03569123
PUBCHEM-ZINC06158119