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ENAMINE-ZINC06590647

MMsINC code: MMs01681870

Type: Neutral
Formula: C19H23N3O4
SMILES:   o1nc(C)c(CN2C(=O)C(NC2=O)(CCc2ccc(OC)cc2)C)c1C
InChI:   InChI=1/C19H23N3O4/c1-12-16(13(2)26-21-12)11-22-17(23)19(3,20-18(22)24)10-9-14-5-7-15(25-4)8-6-14/h5-8H,9-11H2,1-4H3,(H,20,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=57.3138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.41 g/mol  logS: -3.48425  SlogP: 3.00971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152236  Sterimol/B1: 2.18499  Sterimol/B2: 3.16888  Sterimol/B3: 7.182
  Sterimol/B4: 7.50209  Sterimol/L: 15.9511 
 
 Surface and Volume Properties
  Accessible surface: 600.436  Positive charged surface: 379.902  Negative charged surface: 220.534  Volume: 341.5
  Hydrophobic surface: 472.276  Hydrophilic surface: 128.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.