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ENAMINE-ZINC05211675

 MMsINC code: MMs01597916
Type: Neutral
Formula: C22H22ClN3O3
SMILES:   Clc1n(nc(C)c1C(OCC(=O)N(Cc1ccc(cc1)C)C)=O)-c1ccccc1
InChI:   InChI=1/C22H22ClN3O3/c1-15-9-11-17(12-10-15)13-25(3)19(27)14-29-22(28)20-16(2)24-26(21(20)23)18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.889 g/mol  logS: -5.58786  SlogP: 4.22434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370968  Sterimol/B1: 2.21437  Sterimol/B2: 3.3832  Sterimol/B3: 3.80493
  Sterimol/B4: 9.21696  Sterimol/L: 19.0976 
 
 Surface and Volume Properties
  Accessible surface: 717.502  Positive charged surface: 395.865  Negative charged surface: 321.637  Volume: 389.5
  Hydrophobic surface: 637.909  Hydrophilic surface: 79.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.