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PUBCHEM-ZINC06757147

 MMsINC code: MMs03852858
Type: Neutral
Formula: C23H23ClN3O2+
SMILES:   Clc1ccc(cc1)C[n+]1c2c(n(CC(O)COc3ccccc3)c1N)cccc2
InChI:   InChI=1/C23H22ClN3O2/c24-18-12-10-17(11-13-18)14-26-21-8-4-5-9-22(21)27(23(26)25)15-19(28)16-29-20-6-2-1-3-7-20/h1-13,19,25,28H,14-16H2/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.909 g/mol  logS: -6.0352  SlogP: 4.1854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557777  Sterimol/B1: 3.92324  Sterimol/B2: 4.07155  Sterimol/B3: 4.50195
  Sterimol/B4: 7.27692  Sterimol/L: 20.1419 
 
 Surface and Volume Properties
  Accessible surface: 690.574  Positive charged surface: 379.418  Negative charged surface: 311.156  Volume: 391.125
  Hydrophobic surface: 585.191  Hydrophilic surface: 105.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.