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ASINEX-ZINC04538459

 MMsINC code: MMs00350268
Type: Neutral
Formula: C19H19N3O4
SMILES:   O(C)c1cc(ccc1O)C1NN(C2C1C(=O)NC2=O)Cc1ccccc1
InChI:   InChI=1/C19H19N3O4/c1-26-14-9-12(7-8-13(14)23)16-15-17(19(25)20-18(15)24)22(21-16)10-11-5-3-2-4-6-11/h2-9,15-17,21,23H,10H2,1H3,(H,20,24,25)/t15-,16+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.378 g/mol  logS: -2.78705  SlogP: 1.4654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139921  Sterimol/B1: 2.05873  Sterimol/B2: 3.91724  Sterimol/B3: 6.31792
  Sterimol/B4: 7.22211  Sterimol/L: 15.9368 
 
 Surface and Volume Properties
  Accessible surface: 586.395  Positive charged surface: 379.424  Negative charged surface: 206.972  Volume: 322.75
  Hydrophobic surface: 387.929  Hydrophilic surface: 198.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.