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ENAMINE-ZINC03298770

 MMsINC code: MMs01357363
Type: Neutral
Formula: C21H22ClN3O3
SMILES:   Clc1ccccc1C1(NC(=O)N(CC(=O)Nc2ccc(cc2)C(C)C)C1=O)C
InChI:   InChI=1/C21H22ClN3O3/c1-13(2)14-8-10-15(11-9-14)23-18(26)12-25-19(27)21(3,24-20(25)28)16-6-4-5-7-17(16)22/h4-11,13H,12H2,1-3H3,(H,23,26)(H,24,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.878 g/mol  logS: -6.36468  SlogP: 4.1806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076128  Sterimol/B1: 3.45415  Sterimol/B2: 5.15557  Sterimol/B3: 5.40249
  Sterimol/B4: 6.02231  Sterimol/L: 17.302 
 
 Surface and Volume Properties
  Accessible surface: 654.761  Positive charged surface: 378.955  Negative charged surface: 275.806  Volume: 369
  Hydrophobic surface: 483.837  Hydrophilic surface: 170.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.