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CHEMBLOCK-ZINC00720353

 MMsINC code: MMs00508921
Type: Neutral
Formula: C22H21N5O3
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1ccncc1)-c1ccc(OCC)cc1OCC
InChI:   InChI=1/C22H21N5O3/c1-3-28-14-5-6-15(17(11-14)29-4-2)20-19-18(13-7-9-25-10-8-13)16(12-23)21(24)30-22(19)27-26-20/h5-11,18H,3-4,24H2,1-2H3,(H,26,27)/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.913 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: 0.201713  Sterimol/B1: 3.4274  Sterimol/B2: 3.90331  Sterimol/B3: 5.83983
  Sterimol/B4: 9.44476  Sterimol/L: 16.1887 
 
 Surface and Volume Properties
  Accessible surface: 664.955  Positive charged surface: 461.068  Negative charged surface: 203.887  Volume: 379
  Hydrophobic surface: 420.438  Hydrophilic surface: 244.517
 
 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.