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NCID-ZINC04782889

 MMsINC code: MMs02405349
Type: Neutral
Formula: C13H28N+
SMILES:   [NH2+](C)C1CCCCCCCCCCC1
InChI:   InChI=1/C13H27N/c1-14-13-11-9-7-5-3-2-4-6-8-10-12-13/h13-14H,2-12H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=31.7703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.374 g/mol  logS: -3.89555  SlogP: 2.8529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231074  Sterimol/B1: 2.19917  Sterimol/B2: 4.1652  Sterimol/B3: 5.23902
  Sterimol/B4: 5.53109  Sterimol/L: 11.5975 
 
 Surface and Volume Properties
  Accessible surface: 431.209  Positive charged surface: 379.868  Negative charged surface: 51.3411  Volume: 247
  Hydrophobic surface: 384.445  Hydrophilic surface: 46.764
 
 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


MMs02405350
NCID-ZINC04782889