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IBS-ZINC05460059

 MMsINC code: MMs01950508
Type: Tautomer
Formula: C24H22ClN3
SMILES:   Clc1ccc(cc1)C1Nc2n(c3c(n2)cccc3)C(C1)c1ccc(cc1)CC
InChI:   InChI=1/C24H22ClN3/c1-2-16-7-9-18(10-8-16)23-15-21(17-11-13-19(25)14-12-17)27-24-26-20-5-3-4-6-22(20)28(23)24/h3-14,21,23H,2,15H2,1H3,(H,26,27)/t21-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.914 g/mol  logS: -7.70663  SlogP: 6.58937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176122  Sterimol/B1: 3.52165  Sterimol/B2: 4.7301  Sterimol/B3: 4.93647
  Sterimol/B4: 7.60782  Sterimol/L: 16.2611 
 
 Surface and Volume Properties
  Accessible surface: 636.82  Positive charged surface: 351.895  Negative charged surface: 284.925  Volume: 376.75
  Hydrophobic surface: 557.895  Hydrophilic surface: 78.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01950507
IBS-ZINC05460059