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ASINEX-ZINC04413248

 MMsINC code: MMs00334163
Type: Neutral
Formula: C22H21N5O2
SMILES:   o1c2c(nc1NC1=NC(C3=C(N1)CC(CC3=O)(C)C)c1cccnc1)cccc2
InChI:   InChI=1/C22H21N5O2/c1-22(2)10-15-18(16(28)11-22)19(13-6-5-9-23-12-13)26-20(24-15)27-21-25-14-7-3-4-8-17(14)29-21/h3-9,12,19H,10-11H2,1-2H3,(H2,24,25,26,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.443 g/mol  logS: -5.47051  SlogP: 4.0739  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0832762  Sterimol/B1: 3.0803  Sterimol/B2: 4.22374  Sterimol/B3: 4.91339
  Sterimol/B4: 6.69928  Sterimol/L: 17.7493 
 
 Surface and Volume Properties
  Accessible surface: 633.583  Positive charged surface: 416.474  Negative charged surface: 217.108  Volume: 365.75
  Hydrophobic surface: 467.237  Hydrophilic surface: 166.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.