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ASINEX-ZINC00814181

 MMsINC code: MMs00177447
Type: Neutral
Formula: C20H19N3O6
SMILES:   Oc1cc(ccc1O)C1NC(=O)NC(C)=C1C(=O)Nc1ccccc1C(OC)=O
InChI:   InChI=1/C20H19N3O6/c1-10-16(18(26)22-13-6-4-3-5-12(13)19(27)29-2)17(23-20(28)21-10)11-7-8-14(24)15(25)9-11/h3-9,17,24-25H,1-2H3,(H,22,26)(H2,21,23,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.387 g/mol  logS: -3.76365  SlogP: 2.2465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.395136  Sterimol/B1: 2.27536  Sterimol/B2: 4.53623  Sterimol/B3: 5.85515
  Sterimol/B4: 9.71761  Sterimol/L: 13.6236 
 
 Surface and Volume Properties
  Accessible surface: 620.285  Positive charged surface: 394.699  Negative charged surface: 225.586  Volume: 352.375
  Hydrophobic surface: 388.477  Hydrophilic surface: 231.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.