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ENAMINE-ZINC05603543

 MMsINC code: MMs01626855
Type: Neutral
Formula: C19H18ClN3O2
SMILES:   Clc1cc2nccc(N\N=C(\C)/c3cc(OC)ccc3OC)c2cc1
InChI:   InChI=1/C19H18ClN3O2/c1-12(16-11-14(24-2)5-7-19(16)25-3)22-23-17-8-9-21-18-10-13(20)4-6-15(17)18/h4-11H,1-3H3,(H,21,23)/b22-12+

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Potential Energy
Epot(MMFF94)=121.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.825 g/mol  logS: -4.73666  SlogP: 4.7415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00601972  Sterimol/B1: 2.01602  Sterimol/B2: 2.37132  Sterimol/B3: 2.51216
  Sterimol/B4: 7.70983  Sterimol/L: 19.3768 
 
 Surface and Volume Properties
  Accessible surface: 597.578  Positive charged surface: 372.769  Negative charged surface: 219.498  Volume: 332.125
  Hydrophobic surface: 549.144  Hydrophilic surface: 48.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.