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COMGENEX-ZINC04781103

 MMsINC code: MMs01159930
Type: Neutral
Formula: C25H22ClN3O
SMILES:   Clc1ccccc1-c1nn(c(c1)C(=O)NC(C)c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C25H22ClN3O/c1-17-12-14-20(15-13-17)29-24(16-23(28-29)21-10-6-7-11-22(21)26)25(30)27-18(2)19-8-4-3-5-9-19/h3-16,18H,1-2H3,(H,27,30)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.924 g/mol  logS: -7.53634  SlogP: 6.08762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634445  Sterimol/B1: 2.12522  Sterimol/B2: 2.94832  Sterimol/B3: 4.42514
  Sterimol/B4: 13.9776  Sterimol/L: 15.8847 
 
 Surface and Volume Properties
  Accessible surface: 708.145  Positive charged surface: 373.147  Negative charged surface: 334.999  Volume: 402.375
  Hydrophobic surface: 653.935  Hydrophilic surface: 54.21
 
 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.