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AURORAFEINCHEMIE-ZINC02636470

 MMsINC code: MMs00455266
Type: Neutral
Formula: C23H26ClN3O2
SMILES:   Clc1ccccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NCCCCC
InChI:   InChI=1/C23H26ClN3O2/c1-2-3-8-13-25-23(29)21(27-22(28)18-10-4-6-11-19(18)24)14-16-15-26-20-12-7-5-9-17(16)20/h4-7,9-12,15,21,26H,2-3,8,13-14H2,1H3,(H,25,29)(H,27,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.933 g/mol  logS: -6.11656  SlogP: 4.46877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430868  Sterimol/B1: 4.14696  Sterimol/B2: 4.32445  Sterimol/B3: 5.52235
  Sterimol/B4: 6.805  Sterimol/L: 19.2412 
 
 Surface and Volume Properties
  Accessible surface: 690.925  Positive charged surface: 430.155  Negative charged surface: 258.343  Volume: 398.75
  Hydrophobic surface: 571.978  Hydrophilic surface: 118.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.