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CHEMBRIDGE-ZINC01782171

 MMsINC code: MMs00697363
Type: Neutral
Formula: C21H22N2O4
SMILES:   O(CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(OCC)=O)c1ccccc1
InChI:   InChI=1/C21H22N2O4/c1-2-26-21(25)19(12-15-13-22-18-11-7-6-10-17(15)18)23-20(24)14-27-16-8-4-3-5-9-16/h3-11,13,19,22H,2,12,14H2,1H3,(H,23,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -4.46248  SlogP: 2.83727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106396  Sterimol/B1: 2.5649  Sterimol/B2: 3.70835  Sterimol/B3: 4.67188
  Sterimol/B4: 11.6493  Sterimol/L: 16.5483 
 
 Surface and Volume Properties
  Accessible surface: 678.769  Positive charged surface: 410.614  Negative charged surface: 263.614  Volume: 357.5
  Hydrophobic surface: 542.956  Hydrophilic surface: 135.813
 
 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.