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PUBCHEM-ZINC05688872

 MMsINC code: MMs03349276
Type: Ionized
Formula: C15H40N5+3
SMILES:   [NH+](CCN(CC[NH+](C)C)C)(CCN(CC[NH+](C)C)C)C
InChI:   InChI=1/C15H37N5/c1-16(2)8-10-18(5)12-14-20(7)15-13-19(6)11-9-17(3)4/h8-15H2,1-7H3/p+3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.52 g/mol  logS: 0.99318  SlogP: -4.3463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024562  Sterimol/B1: 2.10916  Sterimol/B2: 3.35517  Sterimol/B3: 4.60571
  Sterimol/B4: 4.87613  Sterimol/L: 21.9452 
 
 Surface and Volume Properties
  Accessible surface: 671.007  Positive charged surface: 666.374  Negative charged surface: 4.63358  Volume: 356.25
  Hydrophobic surface: 516.576  Hydrophilic surface: 154.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Parent related molecule:


MMs03349275
PUBCHEM-ZINC05688872