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ENAMINE-ZINC02626397

 MMsINC code: MMs01259082
Type: Neutral
Formula: C25H20ClN3O
SMILES:   Clc1ccccc1C1c2c([nH]c3c2cccc3)C2(NC1)c1c(NC2=O)c(ccc1)C
InChI:   InChI=1/C25H20ClN3O/c1-14-7-6-10-18-22(14)29-24(30)25(18)23-21(16-9-3-5-12-20(16)28-23)17(13-27-25)15-8-2-4-11-19(15)26/h2-12,17,27-28H,13H2,1H3,(H,29,30)/t17-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.908 g/mol  logS: -6.40812  SlogP: 5.37202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14147  Sterimol/B1: 2.85993  Sterimol/B2: 3.85505  Sterimol/B3: 6.17473
  Sterimol/B4: 7.27341  Sterimol/L: 16.1958 
 
 Surface and Volume Properties
  Accessible surface: 627.465  Positive charged surface: 333.828  Negative charged surface: 290.367  Volume: 385.5
  Hydrophobic surface: 544.541  Hydrophilic surface: 82.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.