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ENAMINE-ZINC03257836

 MMsINC code: MMs01334707
Type: Neutral
Formula: C19H18ClN3O
SMILES:   Clc1cc(-n2nc(c3cc4c(nc23)CC(CC4=O)(C)C)C)ccc1
InChI:   InChI=1/C19H18ClN3O/c1-11-14-8-15-16(9-19(2,3)10-17(15)24)21-18(14)23(22-11)13-6-4-5-12(20)7-13/h4-8H,9-10H2,1-3H3

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Potential Energy
Epot(MMFF94)=98.7934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.826 g/mol  logS: -6.1679  SlogP: 4.53739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612469  Sterimol/B1: 1.969  Sterimol/B2: 3.11814  Sterimol/B3: 3.6654
  Sterimol/B4: 10.6297  Sterimol/L: 14.6943 
 
 Surface and Volume Properties
  Accessible surface: 570.795  Positive charged surface: 303.273  Negative charged surface: 262.12  Volume: 318.5
  Hydrophobic surface: 486.062  Hydrophilic surface: 84.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.