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PUBCHEM-ZINC01459401

 MMsINC code: MMs02808380
Type: Neutral
Formula: C18H22ClN3O2
SMILES:   Clc1ccc(cc1)\C=C\1/CCCC(OC)(C)C/1(O)Cn1ncnc1
InChI:   InChI=1/C18H22ClN3O2/c1-17(24-2)9-3-4-15(10-14-5-7-16(19)8-6-14)18(17,23)11-22-13-20-12-21-22/h5-8,10,12-13,23H,3-4,9,11H2,1-2H3/b15-10-/t17-,18+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.846 g/mol  logS: -3.5966  SlogP: 3.6016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226415  Sterimol/B1: 2.3252  Sterimol/B2: 5.15306  Sterimol/B3: 5.26407
  Sterimol/B4: 6.2251  Sterimol/L: 13.7696 
 
 Surface and Volume Properties
  Accessible surface: 524.998  Positive charged surface: 339.499  Negative charged surface: 185.499  Volume: 326
  Hydrophobic surface: 438.049  Hydrophilic surface: 86.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.