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COMGENEX-ZINC04520128

 MMsINC code: MMs01144689
Type: Neutral
Formula: C21H22ClN3O3
SMILES:   Clc1ccc(-n2nc(cc2C(=O)NCCC)-c2ccc(OC)cc2OC)cc1
InChI:   InChI=1/C21H22ClN3O3/c1-4-11-23-21(26)19-13-18(17-10-9-16(27-2)12-20(17)28-3)24-25(19)15-7-5-14(22)6-8-15/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)=97.2876 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: 0.0229744  Sterimol/B1: 2.57364  Sterimol/B2: 2.90673  Sterimol/B3: 2.96901
  Sterimol/B4: 12.338  Sterimol/L: 16.9745 
 
 Surface and Volume Properties
  Accessible surface: 700.621  Positive charged surface: 448.003  Negative charged surface: 252.618  Volume: 377.625
  Hydrophobic surface: 615.088  Hydrophilic surface: 85.533
 
 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.