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PUBCHEM-ZINC05978230

 MMsINC code: MMs03473579
Type: Ionized
Formula: C14H30N+
SMILES:   [NH2+]1C(CCC1CCCCC)CCCCC
InChI:   InChI=1/C14H29N/c1-3-5-7-9-13-11-12-14(15-13)10-8-6-4-2/h13-15H,3-12H2,1-2H3/p+1/t13-,14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.22167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.401 g/mol  logS: -4.03475  SlogP: 3.2414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639343  Sterimol/B1: 2.39569  Sterimol/B2: 2.74959  Sterimol/B3: 3.63506
  Sterimol/B4: 8.16131  Sterimol/L: 15.7838 
 
 Surface and Volume Properties
  Accessible surface: 538.394  Positive charged surface: 450.332  Negative charged surface: 88.0619  Volume: 265
  Hydrophobic surface: 476.236  Hydrophilic surface: 62.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03473578
PUBCHEM-ZINC05978230