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CHEMSTAR-ZINC04544336

 MMsINC code: MMs01116073
Type: Neutral
Formula: C18H19N3O4
SMILES:   O(C(C(=O)N\N=C/c1ccc(OCC(=O)N)cc1)C)c1ccccc1
InChI:   InChI=1/C18H19N3O4/c1-13(25-16-5-3-2-4-6-16)18(23)21-20-11-14-7-9-15(10-8-14)24-12-17(19)22/h2-11,13H,12H2,1H3,(H2,19,22)(H,21,23)/b20-11-/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=145.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.367 g/mol  logS: -4.27112  SlogP: 1.4683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465504  Sterimol/B1: 2.56099  Sterimol/B2: 4.72337  Sterimol/B3: 5.62156
  Sterimol/B4: 6.64804  Sterimol/L: 17.5872 
 
 Surface and Volume Properties
  Accessible surface: 618.019  Positive charged surface: 364.864  Negative charged surface: 253.155  Volume: 321.875
  Hydrophobic surface: 390.394  Hydrophilic surface: 227.625
 
 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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Ions/Tautomers related molecules: no related molecules available.