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ENAMINE-ZINC05211568

 MMsINC code: MMs01597850
Type: Neutral
Formula: C20H22ClN3O5
SMILES:   Clc1n(nc(C)c1C(OCC(=O)N1CCC(CC1)C(OC)=O)=O)-c1ccccc1
InChI:   InChI=1/C20H22ClN3O5/c1-13-17(18(21)24(22-13)15-6-4-3-5-7-15)20(27)29-12-16(25)23-10-8-14(9-11-23)19(26)28-2/h3-7,14H,8-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.865 g/mol  logS: -4.06307  SlogP: 2.40252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413008  Sterimol/B1: 2.11628  Sterimol/B2: 3.72539  Sterimol/B3: 4.33355
  Sterimol/B4: 8.83798  Sterimol/L: 21.4886 
 
 Surface and Volume Properties
  Accessible surface: 701.94  Positive charged surface: 428.523  Negative charged surface: 273.417  Volume: 377.5
  Hydrophobic surface: 589.787  Hydrophilic surface: 112.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.