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CHEMBRIDGE-ZINC00755383

 MMsINC code: MMs00643687
Type: Neutral
Formula: C22H24N4O2
SMILES:   O(CC)C(=O)N1CCN(CC1)c1nc(c2cc(ccc2n1)C)-c1ccccc1
InChI:   InChI=1/C22H24N4O2/c1-3-28-22(27)26-13-11-25(12-14-26)21-23-19-10-9-16(2)15-18(19)20(24-21)17-7-5-4-6-8-17/h4-10,15H,3,11-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -6.15212  SlogP: 3.88372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510459  Sterimol/B1: 2.30309  Sterimol/B2: 5.17841  Sterimol/B3: 5.68602
  Sterimol/B4: 6.96994  Sterimol/L: 18.2366 
 
 Surface and Volume Properties
  Accessible surface: 674.925  Positive charged surface: 460.652  Negative charged surface: 205.432  Volume: 369.875
  Hydrophobic surface: 576.076  Hydrophilic surface: 98.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.