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PUBCHEM-ZINC05572662

 MMsINC code: MMs03310562
Type: Ionized
Formula: C14H33N3+2
SMILES:   [NH+](CCNCC1[NH+](C)C(CCC1)C)(CC)CC
InChI:   InChI=1/C14H31N3/c1-5-17(6-2)11-10-15-12-14-9-7-8-13(3)16(14)4/h13-15H,5-12H2,1-4H3/p+2/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=60.0742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.439 g/mol  logS: -0.84026  SlogP: -1.0436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434205  Sterimol/B1: 2.2089  Sterimol/B2: 2.97939  Sterimol/B3: 3.36497
  Sterimol/B4: 6.70515  Sterimol/L: 15.7778 
 
 Surface and Volume Properties
  Accessible surface: 555.58  Positive charged surface: 473.273  Negative charged surface: 82.3072  Volume: 292.5
  Hydrophobic surface: 446.008  Hydrophilic surface: 109.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs03310561
PUBCHEM-ZINC05572662