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PUBCHEM-ZINC06564533

 MMsINC code: MMs03798865
Type: Neutral
Formula: C18H21N3O5
SMILES:   O1c2cc(ccc2OC1)C\N=C(/C)\C=1C(=O)NC(=O)N(CCCC)C=1O
InChI:   InChI=1/C18H21N3O5/c1-3-4-7-21-17(23)15(16(22)20-18(21)24)11(2)19-9-12-5-6-13-14(8-12)26-10-25-13/h5-6,8,23H,3-4,7,9-10H2,1-2H3,(H,20,22,24)/b19-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.382 g/mol  logS: -3.48062  SlogP: 2.7641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102225  Sterimol/B1: 3.28371  Sterimol/B2: 4.44225  Sterimol/B3: 4.97899
  Sterimol/B4: 5.00216  Sterimol/L: 18.1322 
 
 Surface and Volume Properties
  Accessible surface: 607.051  Positive charged surface: 406.563  Negative charged surface: 200.488  Volume: 332
  Hydrophobic surface: 399.28  Hydrophilic surface: 207.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs03798866
PUBCHEM-ZINC06564533