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PUBCHEM-ZINC06392600

 MMsINC code: MMs03703736
Type: Neutral
Formula: C20H19ClN3O2+
SMILES:   Clc1ccccc1C[n+]1c2c(n(CC(O)c3occc3)c1N)cccc2
InChI:   InChI=1/C20H18ClN3O2/c21-15-7-2-1-6-14(15)12-23-16-8-3-4-9-17(16)24(20(23)22)13-18(25)19-10-5-11-26-19/h1-11,18,22,25H,12-13H2/p+1/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.844 g/mol  logS: -5.70995  SlogP: 4.1676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122584  Sterimol/B1: 2.54367  Sterimol/B2: 3.30255  Sterimol/B3: 4.61145
  Sterimol/B4: 9.38025  Sterimol/L: 15.2294 
 
 Surface and Volume Properties
  Accessible surface: 587.763  Positive charged surface: 317.389  Negative charged surface: 270.374  Volume: 342
  Hydrophobic surface: 491.18  Hydrophilic surface: 96.583
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.