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NCID-ZINC01730877

 MMsINC code: MMs02353749
Type: Neutral
Formula: C14H32N+
SMILES:   [NH3+]CCC(CCCC)(CCCC)CCC
InChI:   InChI=1/C14H31N/c1-4-7-10-14(9-6-3,12-13-15)11-8-5-2/h4-13,15H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.417 g/mol  logS: -5.45391  SlogP: 3.7853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176886  Sterimol/B1: 2.81098  Sterimol/B2: 3.97714  Sterimol/B3: 5.91982
  Sterimol/B4: 6.20301  Sterimol/L: 14.798 
 
 Surface and Volume Properties
  Accessible surface: 524.581  Positive charged surface: 431.268  Negative charged surface: 93.3128  Volume: 278.25
  Hydrophobic surface: 382.765  Hydrophilic surface: 141.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs02353750
NCID-ZINC01730877