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NCID-ZINC05758931

 MMsINC code: MMs02495084
Type: Ionized
Formula: C14H31N3+2
SMILES:   [NH+]12CC(CC1CCCC2)C([NH2+]CCN(C)C)C
InChI:   InChI=1/C14H29N3/c1-12(15-7-9-16(2)3)13-10-14-6-4-5-8-17(14)11-13/h12-15H,4-11H2,1-3H3/p+2/t12-,13+,14-/m0/s1

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Potential Energy
Epot(MMFF94)=59.0785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.423 g/mol  logS: -0.61278  SlogP: -1.0428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599372  Sterimol/B1: 1.99296  Sterimol/B2: 3.31328  Sterimol/B3: 3.41725
  Sterimol/B4: 7.0961  Sterimol/L: 16.6796 
 
 Surface and Volume Properties
  Accessible surface: 529.772  Positive charged surface: 486.018  Negative charged surface: 43.7546  Volume: 281.25
  Hydrophobic surface: 474.312  Hydrophilic surface: 55.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02495082
NCID-ZINC05758931