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COMGENEX-ZINC06739990

 MMsINC code: MMs01198842
Type: Neutral
Formula: C24H22ClN3O2
SMILES:   Clc1ccc(-n2nc(cc2C(=O)NC(CCc2ccccc2)C)-c2occc2)cc1
InChI:   InChI=1/C24H22ClN3O2/c1-17(9-10-18-6-3-2-4-7-18)26-24(29)22-16-21(23-8-5-15-30-23)27-28(22)20-13-11-19(25)12-14-20/h2-8,11-17H,9-10H2,1H3,(H,26,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.912 g/mol  logS: -6.89311  SlogP: 5.53677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824839  Sterimol/B1: 2.21521  Sterimol/B2: 5.28252  Sterimol/B3: 6.47583
  Sterimol/B4: 10.262  Sterimol/L: 17.0628 
 
 Surface and Volume Properties
  Accessible surface: 725.777  Positive charged surface: 363.218  Negative charged surface: 362.559  Volume: 402.875
  Hydrophobic surface: 654.283  Hydrophilic surface: 71.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.