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COMGENEX-ZINC04954918

 MMsINC code: MMs01171742
Type: Neutral
Formula: C22H24ClN3O3
SMILES:   Clc1ccc(-n2nc(cc2C(=O)NC(CC)C)-c2ccc(OC)cc2OC)cc1
InChI:   InChI=1/C22H24ClN3O3/c1-5-14(2)24-22(27)20-13-19(18-11-10-17(28-3)12-21(18)29-4)25-26(20)16-8-6-15(23)7-9-16/h6-14H,5H2,1-4H3,(H,24,27)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=100.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.905 g/mol  logS: -5.92426  SlogP: 4.7382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543728  Sterimol/B1: 2.15943  Sterimol/B2: 2.51178  Sterimol/B3: 5.43391
  Sterimol/B4: 11.9196  Sterimol/L: 16.6617 
 
 Surface and Volume Properties
  Accessible surface: 707.123  Positive charged surface: 446.754  Negative charged surface: 260.369  Volume: 393.25
  Hydrophobic surface: 614.696  Hydrophilic surface: 92.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.