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PUBCHEM-ZINC04976097

 MMsINC code: MMs03186990
Type: Ionized
Formula: C15H38N3+3
SMILES:   [NH+](CCCCCC[NH2+]C)(CCCCCC[NH2+]C)C
InChI:   InChI=1/C15H35N3/c1-16-12-8-4-6-10-14-18(3)15-11-7-5-9-13-17-2/h16-17H,4-15H2,1-3H3/p+3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.3189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.49 g/mol  logS: -0.5633  SlogP: -0.9917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021215  Sterimol/B1: 2.27188  Sterimol/B2: 2.38227  Sterimol/B3: 3.67015
  Sterimol/B4: 5.47383  Sterimol/L: 24.2661 
 
 Surface and Volume Properties
  Accessible surface: 659.249  Positive charged surface: 634.338  Negative charged surface: 24.9118  Volume: 330.5
  Hydrophobic surface: 498.228  Hydrophilic surface: 161.021
 
 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:


MMs03186989
PUBCHEM-ZINC04976097