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IBS-ZINC05177501

 MMsINC code: MMs01927586
Type: Neutral
Formula: C22H24N4O2
SMILES:   Oc1cc(N(CC)CC)ccc1\C=N\NC(=O)c1ccc(-n2cccc2)cc1
InChI:   InChI=1/C22H24N4O2/c1-3-25(4-2)20-12-9-18(21(27)15-20)16-23-24-22(28)17-7-10-19(11-8-17)26-13-5-6-14-26/h5-16,27H,3-4H2,1-2H3,(H,24,28)/b23-16+

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Potential Energy
Epot(MMFF94)=129.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -3.91912  SlogP: 3.793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111272  Sterimol/B1: 2.13633  Sterimol/B2: 2.49149  Sterimol/B3: 4.3611
  Sterimol/B4: 6.31295  Sterimol/L: 22.2693 
 
 Surface and Volume Properties
  Accessible surface: 677.471  Positive charged surface: 405.257  Negative charged surface: 272.215  Volume: 378.875
  Hydrophobic surface: 479.01  Hydrophilic surface: 198.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.