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PUBCHEM-ZINC03039264

 MMsINC code: MMs02984356
Type: Tautomer
Formula: C19H20N4O4
SMILES:   O=C(Nc1cc(NC(=O)C)ccc1)CC(=O)Nc1cc(NC(=O)C)ccc1
InChI:   InChI=1/C19H20N4O4/c1-12(24)20-14-5-3-7-16(9-14)22-18(26)11-19(27)23-17-8-4-6-15(10-17)21-13(2)25/h3-10H,11H2,1-2H3,(H,20,24)(H,21,25)(H,22,26)(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.393 g/mol  logS: -3.88422  SlogP: 2.5707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209163  Sterimol/B1: 1.969  Sterimol/B2: 2.80763  Sterimol/B3: 3.37939
  Sterimol/B4: 9.20089  Sterimol/L: 16.9784 
 
 Surface and Volume Properties
  Accessible surface: 661.72  Positive charged surface: 416.823  Negative charged surface: 244.897  Volume: 342.75
  Hydrophobic surface: 477.005  Hydrophilic surface: 184.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02984354
PUBCHEM-ZINC03039264