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COMGENEX-ZINC00734783

 MMsINC code: MMs01125579
Type: Neutral
Formula: C19H19Cl2N3O2
SMILES:   Clc1cc(-n2nc(cc2C(=O)NC(C(C)C)C)-c2occc2)ccc1Cl
InChI:   InChI=1/C19H19Cl2N3O2/c1-11(2)12(3)22-19(25)17-10-16(18-5-4-8-26-18)23-24(17)13-6-7-14(20)15(21)9-13/h4-12H,1-3H3,(H,22,25)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=70.5415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.286 g/mol  logS: -6.32701  SlogP: 5.2134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606285  Sterimol/B1: 2.23185  Sterimol/B2: 4.85673  Sterimol/B3: 6.34594
  Sterimol/B4: 9.50487  Sterimol/L: 15.1573 
 
 Surface and Volume Properties
  Accessible surface: 643.159  Positive charged surface: 298.832  Negative charged surface: 344.327  Volume: 351.375
  Hydrophobic surface: 535.095  Hydrophilic surface: 108.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.