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CHEMBRIDGE-ZINC01141946

 MMsINC code: MMs00670171
Type: Neutral
Formula: C22H24N2O4
SMILES:   OC(=O)C1CCCCC1C(=O)Nc1cc(C)c(NC(=O)c2ccccc2)cc1
InChI:   InChI=1/C22H24N2O4/c1-14-13-16(23-21(26)17-9-5-6-10-18(17)22(27)28)11-12-19(14)24-20(25)15-7-3-2-4-8-15/h2-4,7-8,11-13,17-18H,5-6,9-10H2,1H3,(H,23,26)(H,24,25)(H,27,28)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.80905  SlogP: 4.07682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496863  Sterimol/B1: 2.24269  Sterimol/B2: 2.93907  Sterimol/B3: 4.92918
  Sterimol/B4: 8.82843  Sterimol/L: 18.5176 
 
 Surface and Volume Properties
  Accessible surface: 636.493  Positive charged surface: 400.041  Negative charged surface: 236.452  Volume: 362.125
  Hydrophobic surface: 508.417  Hydrophilic surface: 128.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00670172
CHEMBRIDGE-ZINC01141946