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PUBCHEM-ZINC01890438

 MMsINC code: MMs02828797
Type: Neutral
Formula: C22H24N6O2
SMILES:   OCCCc1nc2n(n1)C(C(C(=O)Nc1ccccc1C)C(N2)=C)c1cccnc1
InChI:   InChI=1/C22H24N6O2/c1-14-7-3-4-9-17(14)25-21(30)19-15(2)24-22-26-18(10-6-12-29)27-28(22)20(19)16-8-5-11-23-13-16/h3-5,7-9,11,13,19-20,29H,2,6,10,12H2,1H3,(H,25,30)(H,24,26,27)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.474 g/mol  logS: -3.27543  SlogP: 2.78539  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.143746  Sterimol/B1: 3.01567  Sterimol/B2: 5.03135  Sterimol/B3: 6.50102
  Sterimol/B4: 7.55047  Sterimol/L: 17.6691 
 
 Surface and Volume Properties
  Accessible surface: 694.588  Positive charged surface: 469.981  Negative charged surface: 224.607  Volume: 386.125
  Hydrophobic surface: 526.071  Hydrophilic surface: 168.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.