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PUBCHEM-ZINC06167837

 MMsINC code: MMs03576488
Type: Tautomer
Formula: C18H21N3O4
SMILES:   O1CCCC1C\N=C(\C)/C1C(=O)N(c2ccc(cc2)C)C(=O)NC1=O
InChI:   InChI=1/C18H21N3O4/c1-11-5-7-13(8-6-11)21-17(23)15(16(22)20-18(21)24)12(2)19-10-14-4-3-9-25-14/h5-8,14-15H,3-4,9-10H2,1-2H3,(H,20,22,24)/b19-12-/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.383 g/mol  logS: -3.60456  SlogP: 1.83392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131302  Sterimol/B1: 3.08856  Sterimol/B2: 4.09257  Sterimol/B3: 4.1358
  Sterimol/B4: 8.0828  Sterimol/L: 15.1423 
 
 Surface and Volume Properties
  Accessible surface: 577.478  Positive charged surface: 380.696  Negative charged surface: 196.783  Volume: 320.625
  Hydrophobic surface: 450.64  Hydrophilic surface: 126.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03576487
PUBCHEM-ZINC06167837