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ENAMINE-ZINC05167961

 MMsINC code: MMs01594408
Type: Neutral
Formula: C21H22ClN3O4
SMILES:   Clc1ccccc1C1(NC(=O)N(CC(=O)N(Cc2ccccc2OC)C)C1=O)C
InChI:   InChI=1/C21H22ClN3O4/c1-21(15-9-5-6-10-16(15)22)19(27)25(20(28)23-21)13-18(26)24(2)12-14-8-4-7-11-17(14)29-3/h4-11H,12-13H2,1-3H3,(H,23,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.877 g/mol  logS: -4.74875  SlogP: 3.3521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790251  Sterimol/B1: 3.20856  Sterimol/B2: 3.43968  Sterimol/B3: 5.52839
  Sterimol/B4: 6.37578  Sterimol/L: 18.2195 
 
 Surface and Volume Properties
  Accessible surface: 648.364  Positive charged surface: 399.847  Negative charged surface: 248.517  Volume: 378.375
  Hydrophobic surface: 529.557  Hydrophilic surface: 118.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.