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ENAMINE-ZINC05752697

 MMsINC code: MMs01637412
Type: Neutral
Formula: C19H18ClN3O
SMILES:   Clc1n(nc(C)c1\C=N\OCc1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C19H18ClN3O/c1-14-8-10-16(11-9-14)13-24-21-12-18-15(2)22-23(19(18)20)17-6-4-3-5-7-17/h3-12H,13H2,1-2H3/b21-12+

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Potential Energy
Epot(MMFF94)=98.3897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.826 g/mol  logS: -5.37321  SlogP: 4.95964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321196  Sterimol/B1: 3.59994  Sterimol/B2: 3.63204  Sterimol/B3: 4.76443
  Sterimol/B4: 6.09286  Sterimol/L: 19.7391 
 
 Surface and Volume Properties
  Accessible surface: 631.653  Positive charged surface: 345.925  Negative charged surface: 285.729  Volume: 329.25
  Hydrophobic surface: 584.323  Hydrophilic surface: 47.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.