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IBS-ZINC04747366

 MMsINC code: MMs01891674
Type: Neutral
Formula: C22H20ClN3O
SMILES:   Clc1ccc(cc1)C1CC(=O)c2c(nc(nc2)Nc2ccc(cc2)CC)C1
InChI:   InChI=1/C22H20ClN3O/c1-2-14-3-9-18(10-4-14)25-22-24-13-19-20(26-22)11-16(12-21(19)27)15-5-7-17(23)8-6-15/h3-10,13,16H,2,11-12H2,1H3,(H,24,25,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.875 g/mol  logS: -6.46078  SlogP: 5.34864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350953  Sterimol/B1: 3.07638  Sterimol/B2: 4.20257  Sterimol/B3: 4.61092
  Sterimol/B4: 5.09508  Sterimol/L: 21.9588 
 
 Surface and Volume Properties
  Accessible surface: 655.659  Positive charged surface: 378.363  Negative charged surface: 277.297  Volume: 358.75
  Hydrophobic surface: 542.203  Hydrophilic surface: 113.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.