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IBS-ZINC02384881

MMsINC code: MMs01848391

Type: Neutral
Formula: C22H22N4O2
SMILES:   O(C)c1ccccc1C(=O)Nc1nn(c2nc3c(cc12)cccc3)CCCC
InChI:   InChI=1/C22H22N4O2/c1-3-4-13-26-21-17(14-15-9-5-7-11-18(15)23-21)20(25-26)24-22(27)16-10-6-8-12-19(16)28-2/h5-12,14H,3-4,13H2,1-2H3,(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=102.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -6.76304  SlogP: 4.9119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284695  Sterimol/B1: 2.09261  Sterimol/B2: 2.40749  Sterimol/B3: 4.35508
  Sterimol/B4: 12.0454  Sterimol/L: 16.8254 
 
 Surface and Volume Properties
  Accessible surface: 671.687  Positive charged surface: 447.315  Negative charged surface: 214.536  Volume: 365
  Hydrophobic surface: 580.784  Hydrophilic surface: 90.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.