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ASINEX-ZINC04516899

 MMsINC code: MMs00347354
Type: Neutral
Formula: C21H20N4O3
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1C(=O)Nc1ccc(OC)cc1)CCC#N
InChI:   InChI=1/C21H20N4O3/c1-27-17-8-4-15(5-9-17)20-19(14-25(24-20)13-3-12-22)21(26)23-16-6-10-18(28-2)11-7-16/h4-11,14H,3,13H2,1-2H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.416 g/mol  logS: -4.44015  SlogP: 3.99968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454605  Sterimol/B1: 2.51388  Sterimol/B2: 2.56224  Sterimol/B3: 3.84605
  Sterimol/B4: 11.8743  Sterimol/L: 19.0936 
 
 Surface and Volume Properties
  Accessible surface: 675.48  Positive charged surface: 457.814  Negative charged surface: 217.666  Volume: 361.25
  Hydrophobic surface: 522.375  Hydrophilic surface: 153.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.