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ASINEX-ZINC05027368

 MMsINC code: MMs00438790
Type: Neutral
Formula: C24H23ClN2O3
SMILES:   Clc1cc(C2NC(N=C(C2)c2ccccc2)c2cc(OC)c(OC)cc2)c(O)cc1
InChI:   InChI=1/C24H23ClN2O3/c1-29-22-11-8-16(12-23(22)30-2)24-26-19(15-6-4-3-5-7-15)14-20(27-24)18-13-17(25)9-10-21(18)28/h3-13,20,24,27-28H,14H2,1-2H3/t20-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.912 g/mol  logS: -5.47189  SlogP: 5.4763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077605  Sterimol/B1: 3.63333  Sterimol/B2: 3.69438  Sterimol/B3: 4.69541
  Sterimol/B4: 11.2718  Sterimol/L: 15.9523 
 
 Surface and Volume Properties
  Accessible surface: 688.801  Positive charged surface: 422.625  Negative charged surface: 266.176  Volume: 397.25
  Hydrophobic surface: 615.451  Hydrophilic surface: 73.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.