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CHEMDIV-ZINC06805327

 MMsINC code: MMs01032549
Type: Neutral
Formula: C22H24N4O2
SMILES:   O1Cc2c(n(nc2)CC(=O)NCCN(Cc2ccccc2)C)-c2c1cccc2
InChI:   InChI=1/C22H24N4O2/c1-25(14-17-7-3-2-4-8-17)12-11-23-21(27)15-26-22-18(13-24-26)16-28-20-10-6-5-9-19(20)22/h2-10,13H,11-12,14-16H2,1H3,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -4.12125  SlogP: 3.4899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049306  Sterimol/B1: 3.53062  Sterimol/B2: 3.99614  Sterimol/B3: 4.75438
  Sterimol/B4: 6.3461  Sterimol/L: 19.368 
 
 Surface and Volume Properties
  Accessible surface: 672.054  Positive charged surface: 470.776  Negative charged surface: 201.278  Volume: 370.125
  Hydrophobic surface: 578.666  Hydrophilic surface: 93.388
 
 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


MMs01032550
CHEMDIV-ZINC06805327