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PUBCHEM-ZINC05816532

 MMsINC code: MMs03395615
Type: Tautomer
Formula: C18H21N3O4
SMILES:   O1CCCC1C\N=C(/C)\C=1C(=O)NC(=O)N(Cc2ccccc2)C=1O
InChI:   InChI=1/C18H21N3O4/c1-12(19-10-14-8-5-9-25-14)15-16(22)20-18(24)21(17(15)23)11-13-6-3-2-4-7-13/h2-4,6-7,14,23H,5,8-11H2,1H3,(H,20,22,24)/b19-12-/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.383 g/mol  logS: -3.17634  SlogP: 2.4143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200959  Sterimol/B1: 2.14956  Sterimol/B2: 2.84456  Sterimol/B3: 5.50032
  Sterimol/B4: 9.53937  Sterimol/L: 13.1079 
 
 Surface and Volume Properties
  Accessible surface: 573.701  Positive charged surface: 387.249  Negative charged surface: 186.453  Volume: 322
  Hydrophobic surface: 430.96  Hydrophilic surface: 142.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs03395614
PUBCHEM-ZINC05816532