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CHEMBLOCK-ZINC00718581

 MMsINC code: MMs00508430
Type: Neutral
Formula: C22H21N5O3
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1cc(OCC)c(OCC)cc1)-c1ccncc1
InChI:   InChI=1/C22H21N5O3/c1-3-28-16-6-5-14(11-17(16)29-4-2)18-15(12-23)21(24)30-22-19(18)20(26-27-22)13-7-9-25-10-8-13/h5-11,18H,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)=103.32 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: 0.37205  Sterimol/B1: 2.36669  Sterimol/B2: 3.44541  Sterimol/B3: 7.54301
  Sterimol/B4: 9.07866  Sterimol/L: 13.3003 
 
 Surface and Volume Properties
  Accessible surface: 661.39  Positive charged surface: 446.429  Negative charged surface: 214.962  Volume: 379.875
  Hydrophobic surface: 407.659  Hydrophilic surface: 253.731
 
 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.