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ENAMINE-ZINC02620858

 MMsINC code: MMs01255254
Type: Neutral
Formula: C21H22ClN3O3
SMILES:   Clc1cc(NC(=O)CN2C(=O)C(NC2=O)(CCC)c2ccccc2)ccc1C
InChI:   InChI=1/C21H22ClN3O3/c1-3-11-21(15-7-5-4-6-8-15)19(27)25(20(28)24-21)13-18(26)23-16-10-9-14(2)17(22)12-16/h4-10,12H,3,11,13H2,1-2H3,(H,23,26)(H,24,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.878 g/mol  logS: -5.73778  SlogP: 4.14582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669315  Sterimol/B1: 2.07667  Sterimol/B2: 4.15036  Sterimol/B3: 4.471
  Sterimol/B4: 7.9948  Sterimol/L: 18.734 
 
 Surface and Volume Properties
  Accessible surface: 658.956  Positive charged surface: 361.69  Negative charged surface: 297.266  Volume: 369.25
  Hydrophobic surface: 522.458  Hydrophilic surface: 136.498
 
 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.