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COMGENEX-ZINC04879877

 MMsINC code: MMs01165744
Type: Neutral
Formula: C22H24ClN3O3
SMILES:   Clc1ccc(-n2nc(cc2C(=O)NCCCC)-c2ccc(OC)cc2OC)cc1
InChI:   InChI=1/C22H24ClN3O3/c1-4-5-12-24-22(27)20-14-19(18-11-10-17(28-2)13-21(18)29-3)25-26(20)16-8-6-15(23)7-9-16/h6-11,13-14H,4-5,12H2,1-3H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=97.3194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.905 g/mol  logS: -6.11227  SlogP: 4.7398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216784  Sterimol/B1: 2.37074  Sterimol/B2: 2.93438  Sterimol/B3: 2.93753
  Sterimol/B4: 13.1453  Sterimol/L: 17.7811 
 
 Surface and Volume Properties
  Accessible surface: 729.561  Positive charged surface: 477.058  Negative charged surface: 252.504  Volume: 393.875
  Hydrophobic surface: 645.251  Hydrophilic surface: 84.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.