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IBS-ZINC06664064

 MMsINC code: MMs01963422
Type: Neutral
Formula: C20H21N3O4
SMILES:   O=C1N(C(Cc2ccccc2)C(=O)NCCOC)C(=O)Nc2c1cccc2
InChI:   InChI=1/C20H21N3O4/c1-27-12-11-21-18(24)17(13-14-7-3-2-4-8-14)23-19(25)15-9-5-6-10-16(15)22-20(23)26/h2-10,17H,11-13H2,1H3,(H,21,24)(H,22,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.405 g/mol  logS: -3.97649  SlogP: 2.04817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920541  Sterimol/B1: 3.42301  Sterimol/B2: 4.38851  Sterimol/B3: 4.40362
  Sterimol/B4: 6.50968  Sterimol/L: 17.1457 
 
 Surface and Volume Properties
  Accessible surface: 621.767  Positive charged surface: 411.77  Negative charged surface: 209.997  Volume: 346.875
  Hydrophobic surface: 518.144  Hydrophilic surface: 103.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.