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PUBCHEM-ZINC00968685

MMsINC code: MMs02746226

Type: Neutral
Formula: C18H18N4O4
SMILES:   O(c1cc2[nH]c(nc2cc1C)NC(OC)=O)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C18H18N4O4/c1-10-8-14-15(21-17(20-14)22-18(24)25-3)9-16(10)26-13-6-4-12(5-7-13)19-11(2)23/h4-9H,1-3H3,(H,19,23)(H2,20,21,22,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=57.0392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.366 g/mol  logS: -4.83786  SlogP: 3.80032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459339  Sterimol/B1: 2.09929  Sterimol/B2: 3.23475  Sterimol/B3: 4.05444
  Sterimol/B4: 11.3895  Sterimol/L: 16.6623 
 
 Surface and Volume Properties
  Accessible surface: 624.327  Positive charged surface: 417.696  Negative charged surface: 206.631  Volume: 322.25
  Hydrophobic surface: 449.782  Hydrophilic surface: 174.545
 
 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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Ions/Tautomers related molecules: no related molecules available.