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PUBCHEM-ZINC05400304

 MMsINC code: MMs03258001
Type: Tautomer
Formula: C20H18N4O2
SMILES:   O(C)c1cc(ccc1O)C1C2C(=CCCC2)C(C#N)C(=N)C1(C#N)C#N
InChI:   InChI=1/C20H18N4O2/c1-26-17-8-12(6-7-16(17)25)18-14-5-3-2-4-13(14)15(9-21)19(24)20(18,10-22)11-23/h4,6-8,14-15,18,24-25H,2-3,5H2,1H3/b24-19-/t14-,15+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.39 g/mol  logS: -4.14347  SlogP: 3.41762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.437624  Sterimol/B1: 3.64463  Sterimol/B2: 5.03376  Sterimol/B3: 6.05337
  Sterimol/B4: 6.08013  Sterimol/L: 12.5356 
 
 Surface and Volume Properties
  Accessible surface: 541.923  Positive charged surface: 326.623  Negative charged surface: 215.3  Volume: 323
  Hydrophobic surface: 277.135  Hydrophilic surface: 264.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs03258000
PUBCHEM-ZINC05400304