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PUBCHEM-ZINC05840837

 MMsINC code: MMs03410688
Type: Ionized
Formula: C12H25N2O+
SMILES:   O=C1NCCCCCCCCCCC1[NH3+]
InChI:   InChI=1/C12H24N2O/c13-11-9-7-5-3-1-2-4-6-8-10-14-12(11)15/h11H,1-10,13H2,(H,14,15)/p+1/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.345 g/mol  logS: -2.9621  SlogP: 1.2376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123341  Sterimol/B1: 2.57034  Sterimol/B2: 2.8412  Sterimol/B3: 3.53042
  Sterimol/B4: 7.33685  Sterimol/L: 11.4579 
 
 Surface and Volume Properties
  Accessible surface: 438.66  Positive charged surface: 370.992  Negative charged surface: 67.6682  Volume: 240
  Hydrophobic surface: 337.426  Hydrophilic surface: 101.234
 
 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:


MMs03410687
PUBCHEM-ZINC05840837