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CHEMDIV-ZINC06824997

 MMsINC code: MMs01044821
Type: Neutral
Formula: C22H17Cl2N3O
SMILES:   Clc1ccccc1-c1oc(nn1)C(Nc1cc(Cl)ccc1C)c1ccccc1
InChI:   InChI=1/C22H17Cl2N3O/c1-14-11-12-16(23)13-19(14)25-20(15-7-3-2-4-8-15)22-27-26-21(28-22)17-9-5-6-10-18(17)24/h2-13,20,25H,1H3/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.304 g/mol  logS: -8.14504  SlogP: 6.64882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154891  Sterimol/B1: 2.41133  Sterimol/B2: 2.59085  Sterimol/B3: 7.3446
  Sterimol/B4: 9.28689  Sterimol/L: 17.0567 
 
 Surface and Volume Properties
  Accessible surface: 668.029  Positive charged surface: 297.506  Negative charged surface: 370.523  Volume: 370.625
  Hydrophobic surface: 616.603  Hydrophilic surface: 51.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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.