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IBS-ZINC02452013

 MMsINC code: MMs01868583
Type: Tautomer
Formula: C12H30N3+3
SMILES:   [NH2+](CC[NH+](C)C)C1CC([NH+](CC1C)C)C
InChI:   InChI=1/C12H27N3/c1-10-9-15(5)11(2)8-12(10)13-6-7-14(3)4/h10-13H,6-9H2,1-5H3/p+3/t10-,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=79.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.393 g/mol  logS: -0.16145  SlogP: -2.9941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696096  Sterimol/B1: 2.29164  Sterimol/B2: 2.65914  Sterimol/B3: 4.05166
  Sterimol/B4: 6.89334  Sterimol/L: 15.0184 
 
 Surface and Volume Properties
  Accessible surface: 496.055  Positive charged surface: 458.125  Negative charged surface: 37.9303  Volume: 263.375
  Hydrophobic surface: 353.429  Hydrophilic surface: 142.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs01868582
IBS-ZINC02452013