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NCID-ZINC01640931

 MMsINC code: MMs02282984
Type: Neutral
Formula: C26H42ClN3+2
SMILES:   Clc1cc2c([nH+]c3c(CCCC3)c2NCCC[NH+](CCC(C)C)CCC(C)C)cc1
InChI:   InChI=1/C26H40ClN3/c1-19(2)12-16-30(17-13-20(3)4)15-7-14-28-26-22-8-5-6-9-24(22)29-25-11-10-21(27)18-23(25)26/h10-11,18-20H,5-9,12-17H2,1-4H3,(H,28,29)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.096 g/mol  logS: -6.7627  SlogP: 4.96514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688148  Sterimol/B1: 2.21925  Sterimol/B2: 3.80533  Sterimol/B3: 6.34758
  Sterimol/B4: 9.15502  Sterimol/L: 18.0837 
 
 Surface and Volume Properties
  Accessible surface: 808.598  Positive charged surface: 579.042  Negative charged surface: 224.448  Volume: 469
  Hydrophobic surface: 673.791  Hydrophilic surface: 134.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs02282986
NCID-ZINC01640931


MMs02282985
NCID-ZINC01640931