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COMGENEX-ZINC04462159

 MMsINC code: MMs01141037
Type: Neutral
Formula: C23H24ClN3O2
SMILES:   Clc1ccccc1-c1nn(c(c1)C(=O)NC1CCCCC1)-c1ccc(OC)cc1
InChI:   InChI=1/C23H24ClN3O2/c1-29-18-13-11-17(12-14-18)27-22(23(28)25-16-7-3-2-4-8-16)15-21(26-27)19-9-5-6-10-20(19)24/h5-6,9-16H,2-4,7-8H2,1H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=94.6774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.917 g/mol  logS: -6.48883  SlogP: 5.2638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539795  Sterimol/B1: 2.54936  Sterimol/B2: 3.24019  Sterimol/B3: 3.70339
  Sterimol/B4: 14.1543  Sterimol/L: 16.8723 
 
 Surface and Volume Properties
  Accessible surface: 688.61  Positive charged surface: 436.657  Negative charged surface: 251.953  Volume: 391.25
  Hydrophobic surface: 641.333  Hydrophilic surface: 47.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.