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PUBCHEM-ZINC05757308

 MMsINC code: MMs03372563
Type: Neutral
Formula: C20H19ClN3O2+
SMILES:   Clc1ccc(cc1)C[n+]1c2c(n(CC(O)c3occc3)c1N)cccc2
InChI:   InChI=1/C20H18ClN3O2/c21-15-9-7-14(8-10-15)12-23-16-4-1-2-5-17(16)24(20(23)22)13-18(25)19-6-3-11-26-19/h1-11,18,22,25H,12-13H2/p+1/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4999 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: 0.0732009  Sterimol/B1: 2.42963  Sterimol/B2: 4.05122  Sterimol/B3: 4.22355
  Sterimol/B4: 9.03  Sterimol/L: 17.143 
 
 Surface and Volume Properties
  Accessible surface: 605.109  Positive charged surface: 306.582  Negative charged surface: 298.528  Volume: 345
  Hydrophobic surface: 502.908  Hydrophilic surface: 102.201
 
 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.