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PUBCHEM-ZINC05553412

 MMsINC code: MMs03305306
Type: Ionized
Formula: C15H37N3+2
SMILES:   [NH+](CCNCCC[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+2/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.482 g/mol  logS: -1.71635  SlogP: 0.0329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504237  Sterimol/B1: 2.07024  Sterimol/B2: 3.97004  Sterimol/B3: 4.60437
  Sterimol/B4: 7.52935  Sterimol/L: 19.0871 
 
 Surface and Volume Properties
  Accessible surface: 640.595  Positive charged surface: 539.403  Negative charged surface: 101.192  Volume: 323.375
  Hydrophobic surface: 505.158  Hydrophilic surface: 135.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs03305305
PUBCHEM-ZINC05553412