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PUBCHEM-ZINC06622404

 MMsINC code: MMs03826320
Type: Neutral
Formula: C21H20N4O2
SMILES:   o1c2CCCCc2c2c1ccc(O)c2\C=N\Nc1nc2c(n1C)cccc2
InChI:   InChI=1/C21H20N4O2/c1-25-16-8-4-3-7-15(16)23-21(25)24-22-12-14-17(26)10-11-19-20(14)13-6-2-5-9-18(13)27-19/h3-4,7-8,10-12,26H,2,5-6,9H2,1H3,(H,23,24)/b22-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.417 g/mol  logS: -6.09455  SlogP: 4.70904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101572  Sterimol/B1: 2.11768  Sterimol/B2: 2.95311  Sterimol/B3: 2.96111
  Sterimol/B4: 9.0282  Sterimol/L: 18.454 
 
 Surface and Volume Properties
  Accessible surface: 630.508  Positive charged surface: 438.378  Negative charged surface: 185.996  Volume: 344.5
  Hydrophobic surface: 522.914  Hydrophilic surface: 107.594
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.