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CHEMBRIDGE-ZINC00390016

 MMsINC code: MMs00611981
Type: Neutral
Formula: C20H18N2O3
SMILES:   O(C(=O)c1ccc(NC(=O)Nc2c3c(ccc2)cccc3)cc1)CC
InChI:   InChI=1/C20H18N2O3/c1-2-25-19(23)15-10-12-16(13-11-15)21-20(24)22-18-9-5-7-14-6-3-4-8-17(14)18/h3-13H,2H2,1H3,(H2,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.375 g/mol  logS: -5.83887  SlogP: 4.6605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022233  Sterimol/B1: 2.53988  Sterimol/B2: 3.87214  Sterimol/B3: 4.13932
  Sterimol/B4: 5.19458  Sterimol/L: 20.8825 
 
 Surface and Volume Properties
  Accessible surface: 611.453  Positive charged surface: 361.868  Negative charged surface: 239.2  Volume: 323.375
  Hydrophobic surface: 498.695  Hydrophilic surface: 112.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.