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KEYORGANICS-ZINC04089204

 MMsINC code: MMs02121839
Type: Neutral
Formula: C19H21N3O4
SMILES:   O(C)c1cc(OC)ccc1N1C(=NN(CCOc2ccccc2)C1=O)C
InChI:   InChI=1/C19H21N3O4/c1-14-20-21(11-12-26-15-7-5-4-6-8-15)19(23)22(14)17-10-9-16(24-2)13-18(17)25-3/h4-10,13H,11-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.394 g/mol  logS: -3.91189  SlogP: 3.3582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101454  Sterimol/B1: 2.24242  Sterimol/B2: 4.52656  Sterimol/B3: 6.17745
  Sterimol/B4: 6.50065  Sterimol/L: 17.1364 
 
 Surface and Volume Properties
  Accessible surface: 644.716  Positive charged surface: 448.69  Negative charged surface: 196.026  Volume: 340.875
  Hydrophobic surface: 582.571  Hydrophilic surface: 62.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.