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ASINEX-ZINC02518431

 MMsINC code: MMs00274283
Type: Tautomer
Formula: C13H32N3+3
SMILES:   [NH2+](CCC[NH+](CC)CC)C1CC[NH+](CC1)C
InChI:   InChI=1/C13H29N3/c1-4-16(5-2)10-6-9-14-13-7-11-15(3)12-8-13/h13-14H,4-12H2,1-3H3/p+3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.42 g/mol  logS: -0.48866  SlogP: -2.4583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405855  Sterimol/B1: 2.17679  Sterimol/B2: 2.51381  Sterimol/B3: 3.87994
  Sterimol/B4: 5.61748  Sterimol/L: 17.1713 
 
 Surface and Volume Properties
  Accessible surface: 534.939  Positive charged surface: 484.297  Negative charged surface: 50.642  Volume: 280.5
  Hydrophobic surface: 398.305  Hydrophilic surface: 136.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 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:


MMs00274282
ASINEX-ZINC02518431