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PUBCHEM-ZINC00276935

 MMsINC code: MMs02649038
Type: Ionized
Formula: C14H27N2O+
SMILES:   O=C(N1CCC([NH2+]C2CCCCCC2)CC1)C
InChI:   InChI=1/C14H26N2O/c1-12(17)16-10-8-14(9-11-16)15-13-6-4-2-3-5-7-13/h13-15H,2-11H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.8618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.383 g/mol  logS: -1.94577  SlogP: 1.2835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112615  Sterimol/B1: 2.35894  Sterimol/B2: 3.46672  Sterimol/B3: 3.97897
  Sterimol/B4: 5.33765  Sterimol/L: 15.0921 
 
 Surface and Volume Properties
  Accessible surface: 492.454  Positive charged surface: 397.445  Negative charged surface: 95.0087  Volume: 264
  Hydrophobic surface: 435.478  Hydrophilic surface: 56.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02649037
PUBCHEM-ZINC00276935