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IFLAB-ZINC05250931

 MMsINC code: MMs02082599
Type: Neutral
Formula: C20H20N4O3
SMILES:   O=C(Nc1ccc(NC(=O)C)cc1)C(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H20N4O3/c1-13(25)23-15-6-8-16(9-7-15)24-20(27)19(26)21-11-10-14-12-22-18-5-3-2-4-17(14)18/h2-9,12,22H,10-11H2,1H3,(H,21,26)(H,23,25)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.405 g/mol  logS: -4.08826  SlogP: 2.42367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029153  Sterimol/B1: 2.98043  Sterimol/B2: 3.60485  Sterimol/B3: 4.17191
  Sterimol/B4: 5.16316  Sterimol/L: 22.1574 
 
 Surface and Volume Properties
  Accessible surface: 655.579  Positive charged surface: 399.822  Negative charged surface: 251.279  Volume: 346
  Hydrophobic surface: 458.053  Hydrophilic surface: 197.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.