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ASINEX-ZINC00849832

 MMsINC code: MMs00191828
Type: Neutral
Formula: C23H22ClN3O
SMILES:   Clc1ccc(NC(=O)N2c3c(cccc3)C(Nc3ccccc3)CC2C)cc1
InChI:   InChI=1/C23H22ClN3O/c1-16-15-21(25-18-7-3-2-4-8-18)20-9-5-6-10-22(20)27(16)23(28)26-19-13-11-17(24)12-14-19/h2-14,16,21,25H,15H2,1H3,(H,26,28)/t16-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.902 g/mol  logS: -6.12253  SlogP: 6.4194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042607  Sterimol/B1: 2.41256  Sterimol/B2: 3.14431  Sterimol/B3: 4.3509
  Sterimol/B4: 8.4477  Sterimol/L: 19.9256 
 
 Surface and Volume Properties
  Accessible surface: 635.995  Positive charged surface: 336.483  Negative charged surface: 299.512  Volume: 373.5
  Hydrophobic surface: 580.034  Hydrophilic surface: 55.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.