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ASINEX-ZINC04135675

 MMsINC code: MMs00309718
Type: Neutral
Formula: C20H21N5O2
SMILES:   O(CCC)c1ccc(cc1)-c1n[nH]c(c1)C(=O)N\N=C(/C)\c1ccncc1
InChI:   InChI=1/C20H21N5O2/c1-3-12-27-17-6-4-16(5-7-17)18-13-19(24-23-18)20(26)25-22-14(2)15-8-10-21-11-9-15/h4-11,13H,3,12H2,1-2H3,(H,23,24)(H,25,26)/b22-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.421 g/mol  logS: -4.14967  SlogP: 3.4145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00329838  Sterimol/B1: 2.37512  Sterimol/B2: 2.51616  Sterimol/B3: 3.48574
  Sterimol/B4: 6.24433  Sterimol/L: 23.9919 
 
 Surface and Volume Properties
  Accessible surface: 683.96  Positive charged surface: 434.578  Negative charged surface: 249.382  Volume: 352.75
  Hydrophobic surface: 514.241  Hydrophilic surface: 169.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.