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MAYBRIDGE-ZINC03161762

 MMsINC code: MMs02161857
Type: Neutral
Formula: C21H20N4O2
SMILES:   o1nc(-c2ccccc2)c(NC(=O)N(Cc2ccccc2)CCC#N)c1C
InChI:   InChI=1/C21H20N4O2/c1-16-19(20(24-27-16)18-11-6-3-7-12-18)23-21(26)25(14-8-13-22)15-17-9-4-2-5-10-17/h2-7,9-12H,8,14-15H2,1H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.417 g/mol  logS: -4.70431  SlogP: 4.8642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555811  Sterimol/B1: 2.41309  Sterimol/B2: 3.10906  Sterimol/B3: 3.86471
  Sterimol/B4: 10.097  Sterimol/L: 16.6632 
 
 Surface and Volume Properties
  Accessible surface: 599.17  Positive charged surface: 324.652  Negative charged surface: 274.519  Volume: 354.625
  Hydrophobic surface: 470.788  Hydrophilic surface: 128.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.