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CHEMDIV-ZINC04733131

 MMsINC code: MMs00945659
Type: Neutral
Formula: C24H22ClN3O4
SMILES:   Clc1cc(NC(=O)C2c3c(cc(OC)c(OC)c3)C(=O)N(C)C2c2cccnc2)ccc1
InChI:   InChI=1/C24H22ClN3O4/c1-28-22(14-6-5-9-26-13-14)21(23(29)27-16-8-4-7-15(25)10-16)17-11-19(31-2)20(32-3)12-18(17)24(28)30/h4-13,21-22H,1-3H3,(H,27,29)/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.91 g/mol  logS: -4.82469  SlogP: 4.3969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.308771  Sterimol/B1: 2.38258  Sterimol/B2: 2.5203  Sterimol/B3: 7.39867
  Sterimol/B4: 9.72128  Sterimol/L: 16.1786 
 
 Surface and Volume Properties
  Accessible surface: 696.123  Positive charged surface: 461.004  Negative charged surface: 235.119  Volume: 408.5
  Hydrophobic surface: 616.421  Hydrophilic surface: 79.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.