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NCID-ZINC01719210

 MMsINC code: MMs02344394
Type: Neutral
Formula: C15H31N2+
SMILES:   [NH+](CCCCCC)(CCCCCC)CCC#N
InChI:   InChI=1/C15H30N2/c1-3-5-7-9-13-17(15-11-12-16)14-10-8-6-4-2/h3-11,13-15H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=12.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.427 g/mol  logS: -3.87261  SlogP: 2.94558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528935  Sterimol/B1: 2.41997  Sterimol/B2: 2.74748  Sterimol/B3: 3.82355
  Sterimol/B4: 10.8407  Sterimol/L: 17.4382 
 
 Surface and Volume Properties
  Accessible surface: 605.085  Positive charged surface: 483.97  Negative charged surface: 121.115  Volume: 295.625
  Hydrophobic surface: 468.253  Hydrophilic surface: 136.832
 
 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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Ions/Tautomers related molecules


MMs02344395
NCID-ZINC01719210