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CHEMBLOCK-ZINC00720357

 MMsINC code: MMs00508923
Type: Neutral
Formula: C22H21N5O3
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1cccnc1)-c1ccc(OCC)cc1OCC
InChI:   InChI=1/C22H21N5O3/c1-3-28-14-7-8-15(17(10-14)29-4-2)20-19-18(13-6-5-9-25-12-13)16(11-23)21(24)30-22(19)27-26-20/h5-10,12,18H,3-4,24H2,1-2H3,(H,26,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.442 g/mol  logS: -4.92697  SlogP: 3.48728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216954  Sterimol/B1: 3.34402  Sterimol/B2: 3.66424  Sterimol/B3: 6.63847
  Sterimol/B4: 9.43818  Sterimol/L: 16.1838 
 
 Surface and Volume Properties
  Accessible surface: 667.972  Positive charged surface: 456.56  Negative charged surface: 211.412  Volume: 378
  Hydrophobic surface: 420.483  Hydrophilic surface: 247.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.