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COMGENEX-ZINC04375379

 MMsINC code: MMs01133857
Type: Neutral
Formula: C21H22ClN3O3
SMILES:   ClCC(=O)N(C(CC)C1=Nc2c(cccc2)C(=O)N1c1ccc(OC)cc1)C
InChI:   InChI=1/C21H22ClN3O3/c1-4-18(24(2)19(26)13-22)20-23-17-8-6-5-7-16(17)21(27)25(20)14-9-11-15(28-3)12-10-14/h5-12,18H,4,13H2,1-3H3/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.878 g/mol  logS: -5.32054  SlogP: 3.8614  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.200812  Sterimol/B1: 2.54199  Sterimol/B2: 3.66759  Sterimol/B3: 7.67644
  Sterimol/B4: 8.82096  Sterimol/L: 16.224 
 
 Surface and Volume Properties
  Accessible surface: 630.023  Positive charged surface: 382.568  Negative charged surface: 247.455  Volume: 370.375
  Hydrophobic surface: 475.75  Hydrophilic surface: 154.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.