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PUBCHEM-ZINC05974455

 MMsINC code: MMs03470150
Type: Neutral
Formula: C20H18Cl2N2O
SMILES:   Clc1cc(Cl)ccc1C(OC\C=C\c1ccccc1)Cn1ccnc1
InChI:   InChI=1/C20H18Cl2N2O/c21-17-8-9-18(19(22)13-17)20(14-24-11-10-23-15-24)25-12-4-7-16-5-2-1-3-6-16/h1-11,13,15,20H,12,14H2/b7-4+/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=77.4972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.283 g/mol  logS: -5.53595  SlogP: 6.0231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956654  Sterimol/B1: 3.45998  Sterimol/B2: 4.26816  Sterimol/B3: 5.53131
  Sterimol/B4: 8.10363  Sterimol/L: 16.5068 
 
 Surface and Volume Properties
  Accessible surface: 632.973  Positive charged surface: 316.105  Negative charged surface: 316.868  Volume: 347.875
  Hydrophobic surface: 585.621  Hydrophilic surface: 47.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.