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ASINEX-ZINC02211921

 MMsINC code: MMs00265404
Type: Neutral
Formula: C23H23N3O4
SMILES:   O(C)c1cc(ccc1OC)C1n2c3c(nc2NC(C)=C1C(OCC=C)=O)cccc3
InChI:   InChI=1/C23H23N3O4/c1-5-12-30-22(27)20-14(2)24-23-25-16-8-6-7-9-17(16)26(23)21(20)15-10-11-18(28-3)19(13-15)29-4/h5-11,13,21H,1,12H2,2-4H3,(H,24,25)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -5.60701  SlogP: 4.1671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283093  Sterimol/B1: 2.26303  Sterimol/B2: 4.24008  Sterimol/B3: 5.28954
  Sterimol/B4: 10.3976  Sterimol/L: 16.4573 
 
 Surface and Volume Properties
  Accessible surface: 670.77  Positive charged surface: 443.319  Negative charged surface: 227.451  Volume: 387
  Hydrophobic surface: 513.66  Hydrophilic surface: 157.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.