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IBS-ZINC02151782

 MMsINC code: MMs01796034
Type: Neutral
Formula: C21H20N2O4
SMILES:   O1C(N2C(CCC2=O)C(=O)Nc2ccccc2CC)c2c(cccc2)C1=O
InChI:   InChI=1/C21H20N2O4/c1-2-13-7-3-6-10-16(13)22-19(25)17-11-12-18(24)23(17)20-14-8-4-5-9-15(14)21(26)27-20/h3-10,17,20H,2,11-12H2,1H3,(H,22,25)/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.401 g/mol  logS: -4.74097  SlogP: 3.14317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763017  Sterimol/B1: 2.33983  Sterimol/B2: 2.55602  Sterimol/B3: 5.39995
  Sterimol/B4: 7.44311  Sterimol/L: 16.9294 
 
 Surface and Volume Properties
  Accessible surface: 596.979  Positive charged surface: 341.618  Negative charged surface: 255.362  Volume: 343.625
  Hydrophobic surface: 472.056  Hydrophilic surface: 124.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.