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PUBCHEM-ZINC00451559

 MMsINC code: MMs02686360
Type: Neutral
Formula: C19H19ClN2O2
SMILES:   Clc1ccc(cc1)C1(O)N(N=C(C1)C)C(=O)CCc1ccccc1
InChI:   InChI=1/C19H19ClN2O2/c1-14-13-19(24,16-8-10-17(20)11-9-16)22(21-14)18(23)12-7-15-5-3-2-4-6-15/h2-6,8-11,24H,7,12-13H2,1H3/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.826 g/mol  logS: -4.30018  SlogP: 4.03757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117187  Sterimol/B1: 2.27657  Sterimol/B2: 2.43717  Sterimol/B3: 5.31707
  Sterimol/B4: 10.3201  Sterimol/L: 15.8041 
 
 Surface and Volume Properties
  Accessible surface: 606.18  Positive charged surface: 327.607  Negative charged surface: 278.573  Volume: 326.875
  Hydrophobic surface: 543.729  Hydrophilic surface: 62.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.