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ENAMINE-ZINC06609726

MMsINC code: MMs01686121

Type: Neutral
Formula: C18H19N3O4
SMILES:   O(CC(=O)Nc1cc(cc(c1)C(=O)N)C(=O)N)c1c(cccc1C)C
InChI:   InChI=1/C18H19N3O4/c1-10-4-3-5-11(2)16(10)25-9-15(22)21-14-7-12(17(19)23)6-13(8-14)18(20)24/h3-8H,9H2,1-2H3,(H2,19,23)(H2,20,24)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=89.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.367 g/mol  logS: -4.25687  SlogP: 1.51874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496806  Sterimol/B1: 2.23467  Sterimol/B2: 2.93813  Sterimol/B3: 5.15099
  Sterimol/B4: 6.99128  Sterimol/L: 17.8867 
 
 Surface and Volume Properties
  Accessible surface: 599.78  Positive charged surface: 357.484  Negative charged surface: 242.296  Volume: 318.625
  Hydrophobic surface: 345.735  Hydrophilic surface: 254.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.