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NCID-ZINC04428598

 MMsINC code: MMs02386913
Type: Tautomer
Formula: C15H38N3+3
SMILES:   [NH+](CC[NH2+]CCC[NH2+]C(CCCC)C)(CC)CC
InChI:   InChI=1/C15H35N3/c1-5-8-10-15(4)17-12-9-11-16-13-14-18(6-2)7-3/h15-17H,5-14H2,1-4H3/p+3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=66.3244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.49 g/mol  logS: -1.69196  SlogP: -0.9933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522048  Sterimol/B1: 2.0887  Sterimol/B2: 4.33568  Sterimol/B3: 4.52753
  Sterimol/B4: 7.67122  Sterimol/L: 19.1149 
 
 Surface and Volume Properties
  Accessible surface: 643.006  Positive charged surface: 544.892  Negative charged surface: 98.1142  Volume: 325.875
  Hydrophobic surface: 491.582  Hydrophilic surface: 151.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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:


MMs02386912
NCID-ZINC04428598