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ENAMINE-ZINC03325774

 MMsINC code: MMs01373075
Type: Neutral
Formula: C24H21ClN2O
SMILES:   Clc1ccccc1C(CNC(=O)c1ccc(cc1)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H21ClN2O/c1-16-10-12-17(13-11-16)24(28)27-15-20(18-6-2-4-8-22(18)25)21-14-26-23-9-5-3-7-19(21)23/h2-14,20,26H,15H2,1H3,(H,27,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.898 g/mol  logS: -6.50095  SlogP: 5.69162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119856  Sterimol/B1: 3.56362  Sterimol/B2: 4.00804  Sterimol/B3: 4.85211
  Sterimol/B4: 7.42262  Sterimol/L: 18.1755 
 
 Surface and Volume Properties
  Accessible surface: 658.038  Positive charged surface: 334.311  Negative charged surface: 319.329  Volume: 377.625
  Hydrophobic surface: 580.365  Hydrophilic surface: 77.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.