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IBS-ZINC02107201

 MMsINC code: MMs01786654
Type: Neutral
Formula: C24H24ClN3O2
SMILES:   Clc1ccc(cc1)C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(CC2=O)CC(C)C
InChI:   InChI=1/C24H24ClN3O2/c1-14(2)12-27-13-21(29)28-20(24(27)30)11-18-17-5-3-4-6-19(17)26-22(18)23(28)15-7-9-16(25)10-8-15/h3-10,14,20,23,26H,11-13H2,1-2H3/t20-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.928 g/mol  logS: -5.50007  SlogP: 4.25767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103173  Sterimol/B1: 3.66282  Sterimol/B2: 4.61433  Sterimol/B3: 5.06083
  Sterimol/B4: 9.51176  Sterimol/L: 15.5108 
 
 Surface and Volume Properties
  Accessible surface: 657.941  Positive charged surface: 389.605  Negative charged surface: 263.35  Volume: 394
  Hydrophobic surface: 560.718  Hydrophilic surface: 97.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.