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NCID-ZINC05785451

 MMsINC code: MMs02497664
Type: Neutral
Formula: C14H28N2+2
SMILES:   [NH+]12C([NH+]3C(CC1CCC)CCCC3)CCC2
InChI:   InChI=1/C14H26N2/c1-2-6-12-11-13-7-3-4-9-15(13)14-8-5-10-16(12)14/h12-14H,2-11H2,1H3/p+2/t12-,13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=3.14713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.392 g/mol  logS: -1.91961  SlogP: 0.001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196804  Sterimol/B1: 2.44209  Sterimol/B2: 2.68441  Sterimol/B3: 4.89336
  Sterimol/B4: 7.79652  Sterimol/L: 12.0981 
 
 Surface and Volume Properties
  Accessible surface: 460.913  Positive charged surface: 395.962  Negative charged surface: 64.9515  Volume: 256.125
  Hydrophobic surface: 414.235  Hydrophilic surface: 46.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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


MMs02497665
NCID-ZINC05785451