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ENAMINE-ZINC03520368

 MMsINC code: MMs01488457
Type: Neutral
Formula: C22H28ClN3O3
SMILES:   Clc1ccccc1Cn1nc(C)c(C(OCC(=O)N2C(CCCC2C)C)=O)c1C
InChI:   InChI=1/C22H28ClN3O3/c1-14-8-7-9-15(2)26(14)20(27)13-29-22(28)21-16(3)24-25(17(21)4)12-18-10-5-6-11-19(18)23/h5-6,10-11,14-15H,7-9,12-13H2,1-4H3/t14-,15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=286.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.937 g/mol  logS: -4.70078  SlogP: 4.41434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948518  Sterimol/B1: 2.158  Sterimol/B2: 2.19944  Sterimol/B3: 6.71995
  Sterimol/B4: 8.29083  Sterimol/L: 17.0427 
 
 Surface and Volume Properties
  Accessible surface: 700.236  Positive charged surface: 434.773  Negative charged surface: 265.464  Volume: 395
  Hydrophobic surface: 596.507  Hydrophilic surface: 103.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.