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PUBCHEM-ZINC05934990

 MMsINC code: MMs03452522
Type: Ionized
Formula: C23H36N5+3
SMILES:   [NH2+](CCCC[NH2+]CCC[NH3+])CCCNc1c2c(nc3c1cccc3)cccc2
InChI:   InChI=1/C23H33N5/c24-13-7-16-25-14-5-6-15-26-17-8-18-27-23-19-9-1-3-11-21(19)28-22-12-4-2-10-20(22)23/h1-4,9-12,25-26H,5-8,13-18,24H2,(H,27,28)/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.576 g/mol  logS: -3.57571  SlogP: 0.729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135296  Sterimol/B1: 2.45678  Sterimol/B2: 2.72319  Sterimol/B3: 2.91637
  Sterimol/B4: 9.78757  Sterimol/L: 24.8877 
 
 Surface and Volume Properties
  Accessible surface: 780.825  Positive charged surface: 613.928  Negative charged surface: 158.233  Volume: 420.625
  Hydrophobic surface: 590.516  Hydrophilic surface: 190.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03452521
PUBCHEM-ZINC05934990