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PUBCHEM-ZINC06158120

 MMsINC code: MMs03569126
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.44 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: 0.123682  Sterimol/B1: 2.94308  Sterimol/B2: 3.57086  Sterimol/B3: 3.59124
  Sterimol/B4: 5.053  Sterimol/L: 12.8029 
 
 Surface and Volume Properties
  Accessible surface: 447.897  Positive charged surface: 368.752  Negative charged surface: 79.1446  Volume: 246.875
  Hydrophobic surface: 384.014  Hydrophilic surface: 63.883
 
 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:


MMs03569125
PUBCHEM-ZINC06158120