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IBS-ZINC02119591

 MMsINC code: MMs01789845
Type: Neutral
Formula: C24H24ClN3O2
SMILES:   Clc1ccccc1C1c2c([nH]c3c2cccc3)C2(N(C1)C(=O)CN(CCC)C2=O)C
InChI:   InChI=1/C24H24ClN3O2/c1-3-12-27-14-20(29)28-13-17(15-8-4-6-10-18(15)25)21-16-9-5-7-11-19(16)26-22(21)24(28,2)23(27)30/h4-11,17,26H,3,12-14H2,1-2H3/t17-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.928 g/mol  logS: -5.50007  SlogP: 4.5743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.346736  Sterimol/B1: 2.55504  Sterimol/B2: 5.16803  Sterimol/B3: 6.72424
  Sterimol/B4: 7.36987  Sterimol/L: 14.3545 
 
 Surface and Volume Properties
  Accessible surface: 622.053  Positive charged surface: 355.659  Negative charged surface: 262.023  Volume: 394.75
  Hydrophobic surface: 523.428  Hydrophilic surface: 98.625
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.