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CHEMBRIDGE-ZINC04841729

 MMsINC code: MMs00798966
Type: Neutral
Formula: C20H18N2O4
SMILES:   O1CCCC1CN1C(=O)c2c(ccc(c2)C(=O)Nc2ccccc2)C1=O
InChI:   InChI=1/C20H18N2O4/c23-18(21-14-5-2-1-3-6-14)13-8-9-16-17(11-13)20(25)22(19(16)24)12-15-7-4-10-26-15/h1-3,5-6,8-9,11,15H,4,7,10,12H2,(H,21,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.374 g/mol  logS: -4.59974  SlogP: 2.7139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212819  Sterimol/B1: 3.23611  Sterimol/B2: 3.39107  Sterimol/B3: 3.57989
  Sterimol/B4: 5.86559  Sterimol/L: 19.7317 
 
 Surface and Volume Properties
  Accessible surface: 607.649  Positive charged surface: 377.724  Negative charged surface: 229.925  Volume: 326.75
  Hydrophobic surface: 489.017  Hydrophilic surface: 118.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.