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ASINEX-ZINC05005339

 MMsINC code: MMs00433697
Type: Neutral
Formula: C19H25N3O4
SMILES:   OC(C(O)CNc1ccc(C)c(C)c1N=Nc1ccccc1)C(O)CO
InChI:   InChI=1/C19H25N3O4/c1-12-8-9-15(20-10-16(24)19(26)17(25)11-23)18(13(12)2)22-21-14-6-4-3-5-7-14/h3-9,16-17,19-20,23-26H,10-11H2,1-2H3/b22-21+/t16-,17-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.426 g/mol  logS: -2.89837  SlogP: 2.20574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440286  Sterimol/B1: 2.43709  Sterimol/B2: 3.10122  Sterimol/B3: 3.38352
  Sterimol/B4: 11.7262  Sterimol/L: 16.6455 
 
 Surface and Volume Properties
  Accessible surface: 653.268  Positive charged surface: 413.628  Negative charged surface: 239.64  Volume: 350.75
  Hydrophobic surface: 490.657  Hydrophilic surface: 162.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.