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CHEMBRIDGE-ZINC02883229

 MMsINC code: MMs00734770
Type: Neutral
Formula: C22H18ClN3O3
SMILES:   Clc1ccc(OC(C(=O)Nc2cc3nc(oc3cc2)-c2cccnc2)(C)C)cc1
InChI:   InChI=1/C22H18ClN3O3/c1-22(2,29-17-8-5-15(23)6-9-17)21(27)25-16-7-10-19-18(12-16)26-20(28-19)14-4-3-11-24-13-14/h3-13H,1-2H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.857 g/mol  logS: -6.87793  SlogP: 5.3393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329662  Sterimol/B1: 2.0411  Sterimol/B2: 4.60616  Sterimol/B3: 4.75858
  Sterimol/B4: 8.34902  Sterimol/L: 17.0788 
 
 Surface and Volume Properties
  Accessible surface: 670.871  Positive charged surface: 374.125  Negative charged surface: 296.746  Volume: 367.75
  Hydrophobic surface: 552.275  Hydrophilic surface: 118.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.