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CHEMBLOCK-ZINC02201896

 MMsINC code: MMs00530492
Type: Neutral
Formula: C24H23ClN2O
SMILES:   Clc1ccc(OCc2nc3c(n2Cc2ccc(cc2)C(C)C)cccc3)cc1
InChI:   InChI=1/C24H23ClN2O/c1-17(2)19-9-7-18(8-10-19)15-27-23-6-4-3-5-22(23)26-24(27)16-28-21-13-11-20(25)12-14-21/h3-14,17H,15-16H2,1-2H3

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Potential Energy
Epot(MMFF94)=88.3964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.914 g/mol  logS: -7.35524  SlogP: 6.9732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145723  Sterimol/B1: 2.49201  Sterimol/B2: 3.31421  Sterimol/B3: 4.52289
  Sterimol/B4: 11.3976  Sterimol/L: 16.8223 
 
 Surface and Volume Properties
  Accessible surface: 653.806  Positive charged surface: 357.159  Negative charged surface: 296.647  Volume: 386.5
  Hydrophobic surface: 569.098  Hydrophilic surface: 84.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.