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PUBCHEM-ZINC05929368

 MMsINC code: MMs03448358
Type: Neutral
Formula: C21H27ClN3O+
SMILES:   Clc1cc(C(Nc2[n+](c3c([nH]2)cccc3)CCCCCC)C)c(O)cc1
InChI:   InChI=1/C21H26ClN3O/c1-3-4-5-8-13-25-19-10-7-6-9-18(19)24-21(25)23-15(2)17-14-16(22)11-12-20(17)26/h6-7,9-12,14-15H,3-5,8,13H2,1-2H3,(H2,23,24,26)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.92 g/mol  logS: -6.61449  SlogP: 5.9297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880766  Sterimol/B1: 2.38443  Sterimol/B2: 4.26878  Sterimol/B3: 4.63868
  Sterimol/B4: 10.9723  Sterimol/L: 15.0785 
 
 Surface and Volume Properties
  Accessible surface: 679.017  Positive charged surface: 421.329  Negative charged surface: 257.688  Volume: 375.125
  Hydrophobic surface: 556.013  Hydrophilic surface: 123.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.