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CHEMDIV-ZINC03670124

 MMsINC code: MMs00916413
Type: Neutral
Formula: C20H22ClN3O3
SMILES:   Clc1ccc(N2C(O)(c3c(NC2=O)cccc3)C(=O)NCCC(C)C)cc1
InChI:   InChI=1/C20H22ClN3O3/c1-13(2)11-12-22-18(25)20(27)16-5-3-4-6-17(16)23-19(26)24(20)15-9-7-14(21)8-10-15/h3-10,13,27H,11-12H2,1-2H3,(H,22,25)(H,23,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.867 g/mol  logS: -5.58816  SlogP: 4.011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167115  Sterimol/B1: 3.60891  Sterimol/B2: 4.69558  Sterimol/B3: 7.38589
  Sterimol/B4: 8.10581  Sterimol/L: 13.3223 
 
 Surface and Volume Properties
  Accessible surface: 632.096  Positive charged surface: 345.989  Negative charged surface: 286.106  Volume: 358.375
  Hydrophobic surface: 481.444  Hydrophilic surface: 150.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.