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PUBCHEM-ZINC01456681

 MMsINC code: MMs02807736
Type: Ionized
Formula: C23H36N4+2
SMILES:   [NH+]1(CCCCC1)Cc1cn2c(-c3n(CC2)c(cc3)C[NH+]2CCCCC2)c1C
InChI:   InChI=1/C23H34N4/c1-19-20(16-24-10-4-2-5-11-24)17-26-14-15-27-21(8-9-22(27)23(19)26)18-25-12-6-3-7-13-25/h8-9,17H,2-7,10-16,18H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.569 g/mol  logS: -2.08797  SlogP: 2.48182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587818  Sterimol/B1: 2.22305  Sterimol/B2: 3.14213  Sterimol/B3: 4.652
  Sterimol/B4: 6.72192  Sterimol/L: 19.7018 
 
 Surface and Volume Properties
  Accessible surface: 674.469  Positive charged surface: 553.241  Negative charged surface: 121.229  Volume: 399.625
  Hydrophobic surface: 625.491  Hydrophilic surface: 48.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02807735
PUBCHEM-ZINC01456681