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PUBCHEM-ZINC02548519

 MMsINC code: MMs02899298
Type: Ionized
Formula: C20H33N5+2
SMILES:   [NH+](CCc1nc(NCCCC[NH+]2CCCC2)c2c(n1)cccc2)(C)C
InChI:   InChI=1/C20H31N5/c1-24(2)16-11-19-22-18-10-4-3-9-17(18)20(23-19)21-12-5-6-13-25-14-7-8-15-25/h3-4,9-10H,5-8,11-16H2,1-2H3,(H,21,22,23)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.519 g/mol  logS: -2.81191  SlogP: 0.18757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361352  Sterimol/B1: 2.35894  Sterimol/B2: 2.69128  Sterimol/B3: 4.82295
  Sterimol/B4: 10.9843  Sterimol/L: 18.7032 
 
 Surface and Volume Properties
  Accessible surface: 703.205  Positive charged surface: 591.588  Negative charged surface: 107.065  Volume: 375.625
  Hydrophobic surface: 574.744  Hydrophilic surface: 128.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs02899297
PUBCHEM-ZINC02548519