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IBS-ZINC01469261

 MMsINC code: MMs01769999
Type: Neutral
Formula: C22H21N5O2
SMILES:   O=C/1Nc2c(cccc2)\C\1=N\NC(=O)c1[nH]nc(c1)-c1ccc(cc1)CC(C)C
InChI:   InChI=1/C22H21N5O2/c1-13(2)11-14-7-9-15(10-8-14)18-12-19(25-24-18)21(28)27-26-20-16-5-3-4-6-17(16)23-22(20)29/h3-10,12-13H,11H2,1-2H3,(H,24,25)(H,27,28)(H,23,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.443 g/mol  logS: -7.1916  SlogP: 3.36137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011308  Sterimol/B1: 3.20515  Sterimol/B2: 3.39233  Sterimol/B3: 3.56074
  Sterimol/B4: 4.77376  Sterimol/L: 23.4399 
 
 Surface and Volume Properties
  Accessible surface: 682.46  Positive charged surface: 398.331  Negative charged surface: 284.129  Volume: 367.875
  Hydrophobic surface: 443.672  Hydrophilic surface: 238.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.