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ENAMINE-ZINC03346764

 MMsINC code: MMs01386844
Type: Neutral
Formula: C21H22ClN3O3
SMILES:   Clc1cc(NC(=O)CN2C(=O)C(NC2=O)(CCc2ccccc2)C)ccc1C
InChI:   InChI=1/C21H22ClN3O3/c1-14-8-9-16(12-17(14)22)23-18(26)13-25-19(27)21(2,24-20(25)28)11-10-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(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)=68.3436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.878 g/mol  logS: -5.28403  SlogP: 3.53019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624822  Sterimol/B1: 3.47113  Sterimol/B2: 4.03106  Sterimol/B3: 4.1788
  Sterimol/B4: 8.29058  Sterimol/L: 17.4966 
 
 Surface and Volume Properties
  Accessible surface: 677.49  Positive charged surface: 365.779  Negative charged surface: 311.712  Volume: 371.5
  Hydrophobic surface: 531.957  Hydrophilic surface: 145.533
 
 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.