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CHEMBRIDGE-ZINC05028033

 MMsINC code: MMs00828995
Type: Neutral
Formula: C21H19N3O2
SMILES:   O(C)c1cc(cc(CC=C)c1O)\C=C(/C#N)\c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C21H19N3O2/c1-4-5-15-9-14(11-19(26-3)20(15)25)10-16(12-22)21-23-17-7-6-13(2)8-18(17)24-21/h4,6-11,25H,1,5H2,2-3H3,(H,23,24)/b16-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.402 g/mol  logS: -5.59115  SlogP: 4.37817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.330806  Sterimol/B1: 2.65338  Sterimol/B2: 3.09821  Sterimol/B3: 7.77671
  Sterimol/B4: 9.2396  Sterimol/L: 14.1721 
 
 Surface and Volume Properties
  Accessible surface: 602.222  Positive charged surface: 381.477  Negative charged surface: 220.745  Volume: 343.125
  Hydrophobic surface: 412.909  Hydrophilic surface: 189.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.