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COMGENEX-ZINC04795962

 MMsINC code: MMs01161677
Type: Neutral
Formula: C22H24ClN3O3
SMILES:   Clc1ccccc1-n1nc(cc1C(=O)NC(CC)C)-c1ccc(OC)cc1OC
InChI:   InChI=1/C22H24ClN3O3/c1-5-14(2)24-22(27)20-13-18(16-11-10-15(28-3)12-21(16)29-4)25-26(20)19-9-7-6-8-17(19)23/h6-14H,5H2,1-4H3,(H,24,27)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=100.74 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: 0.0663202  Sterimol/B1: 2.4364  Sterimol/B2: 2.48889  Sterimol/B3: 5.59115
  Sterimol/B4: 10.6394  Sterimol/L: 16.388 
 
 Surface and Volume Properties
  Accessible surface: 693.637  Positive charged surface: 452.963  Negative charged surface: 240.675  Volume: 390.875
  Hydrophobic surface: 607.154  Hydrophilic surface: 86.483
 
 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.