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ASINEX-ZINC04478265

 MMsINC code: MMs00340325
Type: Neutral
Formula: C21H24Cl2N2O
SMILES:   Clc1ccc(cc1)C1NC(C(C)/C(=N/O)/C1CCC)c1ccc(Cl)cc1
InChI:   InChI=1/C21H24Cl2N2O/c1-3-4-18-20(25-26)13(2)19(14-5-9-16(22)10-6-14)24-21(18)15-7-11-17(23)12-8-15/h5-13,18-19,21,24,26H,3-4H2,1-2H3/b25-20-/t13-,18+,19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.342 g/mol  logS: -5.85509  SlogP: 6.4526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173935  Sterimol/B1: 3.11555  Sterimol/B2: 3.24497  Sterimol/B3: 5.38918
  Sterimol/B4: 8.59434  Sterimol/L: 16.3751 
 
 Surface and Volume Properties
  Accessible surface: 616.46  Positive charged surface: 315.747  Negative charged surface: 300.712  Volume: 362.875
  Hydrophobic surface: 507.744  Hydrophilic surface: 108.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00340326
ASINEX-ZINC04478265