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PUBCHEM-ZINC02749335

 MMsINC code: MMs02916272
Type: Neutral
Formula: C22H18ClN3O3
SMILES:   Clc1ccccc1OCc1oc(cc1)C(=O)Nc1ccc(cc1)Cn1nccc1
InChI:   InChI=1/C22H18ClN3O3/c23-19-4-1-2-5-20(19)28-15-18-10-11-21(29-18)22(27)25-17-8-6-16(7-9-17)14-26-13-3-12-24-26/h1-13H,14-15H2,(H,25,27)

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Potential Energy
Epot(MMFF94)=105.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.857 g/mol  logS: -5.90988  SlogP: 5.5419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434583  Sterimol/B1: 2.66286  Sterimol/B2: 3.34537  Sterimol/B3: 6.17313
  Sterimol/B4: 7.07014  Sterimol/L: 21.3035 
 
 Surface and Volume Properties
  Accessible surface: 714.961  Positive charged surface: 396.166  Negative charged surface: 318.795  Volume: 373.625
  Hydrophobic surface: 616.953  Hydrophilic surface: 98.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.