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CHEMDIV-ZINC06837973

 MMsINC code: MMs01045245
Type: Neutral
Formula: C22H26N4O2
SMILES:   o1nc(c2c1cccc2)CC(=O)Nc1ccc(cc1)CN1CCN(CC1)CC
InChI:   InChI=1/C22H26N4O2/c1-2-25-11-13-26(14-12-25)16-17-7-9-18(10-8-17)23-22(27)15-20-19-5-3-4-6-21(19)28-24-20/h3-10H,2,11-16H2,1H3,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.476 g/mol  logS: -4.30768  SlogP: 3.41287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045515  Sterimol/B1: 2.43706  Sterimol/B2: 4.0555  Sterimol/B3: 4.24248
  Sterimol/B4: 6.13697  Sterimol/L: 21.3899 
 
 Surface and Volume Properties
  Accessible surface: 686.224  Positive charged surface: 469.936  Negative charged surface: 212.358  Volume: 376.25
  Hydrophobic surface: 590.8  Hydrophilic surface: 95.424
 
 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


MMs01045246
CHEMDIV-ZINC06837973