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COMGENEX-ZINC04490415

 MMsINC code: MMs01141721
Type: Neutral
Formula: C21H22ClN3O3
SMILES:   Clc1ccccc1-n1nc(cc1C(=O)NCCC)-c1ccc(OC)cc1OC
InChI:   InChI=1/C21H22ClN3O3/c1-4-11-23-21(26)19-13-17(15-10-9-14(27-2)12-20(15)28-3)24-25(19)18-8-6-5-7-16(18)22/h5-10,12-13H,4,11H2,1-3H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.878 g/mol  logS: -5.59705  SlogP: 4.3497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309312  Sterimol/B1: 2.78575  Sterimol/B2: 4.01275  Sterimol/B3: 4.0911
  Sterimol/B4: 7.49664  Sterimol/L: 19.4041 
 
 Surface and Volume Properties
  Accessible surface: 672.758  Positive charged surface: 441.003  Negative charged surface: 231.755  Volume: 377.75
  Hydrophobic surface: 586.571  Hydrophilic surface: 86.187
 
 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.