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NCID-ZINC01873689

 MMsINC code: MMs02377194
Type: Neutral
Formula: C26H41ClN3+
SMILES:   Clc1c2c(nc3c(CCCC3)c2NCCC[NH+](CCC(C)C)CCC(C)C)ccc1
InChI:   InChI=1/C26H40ClN3/c1-19(2)13-17-30(18-14-20(3)4)16-8-15-28-26-21-9-5-6-11-23(21)29-24-12-7-10-22(27)25(24)26/h7,10,12,19-20H,5-6,8-9,11,13-18H2,1-4H3,(H,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.088 g/mol  logS: -6.78709  SlogP: 5.54604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790536  Sterimol/B1: 2.19772  Sterimol/B2: 3.20132  Sterimol/B3: 6.56607
  Sterimol/B4: 9.80002  Sterimol/L: 18.4928 
 
 Surface and Volume Properties
  Accessible surface: 789.245  Positive charged surface: 574.544  Negative charged surface: 209.524  Volume: 465.25
  Hydrophobic surface: 667.326  Hydrophilic surface: 121.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02377195
NCID-ZINC01873689