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ASINEX-ZINC00876721

 MMsINC code: MMs00204041
Type: Neutral
Formula: C23H19N3O4
SMILES:   O\1c2cc(O)ccc2C=C(C(=O)Nc2ncccc2)/C/1=N/c1ccccc1OCC
InChI:   InChI=1/C23H19N3O4/c1-2-29-19-8-4-3-7-18(19)25-23-17(22(28)26-21-9-5-6-12-24-21)13-15-10-11-16(27)14-20(15)30-23/h3-14,27H,2H2,1H3,(H,24,26,28)/b25-23-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.422 g/mol  logS: -5.76441  SlogP: 4.3306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201879  Sterimol/B1: 2.06005  Sterimol/B2: 2.42586  Sterimol/B3: 8.27055
  Sterimol/B4: 9.82928  Sterimol/L: 16.9802 
 
 Surface and Volume Properties
  Accessible surface: 689.297  Positive charged surface: 437.163  Negative charged surface: 252.134  Volume: 375.625
  Hydrophobic surface: 555.325  Hydrophilic surface: 133.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.