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ASINEX-ZINC04516893

 MMsINC code: MMs00347348
Type: Neutral
Formula: C21H20N4O3
SMILES:   O(C)c1cc(ccc1OC)-c1nn(cc1C(=O)Nc1ccccc1)CCC#N
InChI:   InChI=1/C21H20N4O3/c1-27-18-10-9-15(13-19(18)28-2)20-17(14-25(24-20)12-6-11-22)21(26)23-16-7-4-3-5-8-16/h3-5,7-10,13-14H,6,12H2,1-2H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.548 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: 0.0844619  Sterimol/B1: 2.50395  Sterimol/B2: 2.50513  Sterimol/B3: 5.2166
  Sterimol/B4: 14.3874  Sterimol/L: 15.8982 
 
 Surface and Volume Properties
  Accessible surface: 678.493  Positive charged surface: 462.68  Negative charged surface: 215.814  Volume: 363
  Hydrophobic surface: 527.406  Hydrophilic surface: 151.087
 
 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.