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ASINEX-ZINC00267307

 MMsINC code: MMs00103473
Type: Tautomer
Formula: C21H18N4
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C=C2Nc1ccc(cc1)CC)C
InChI:   InChI=1/C21H18N4/c1-3-15-8-10-16(11-9-15)23-20-12-14(2)17(13-22)21-24-18-6-4-5-7-19(18)25(20)21/h4-12,23H,3H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.403 g/mol  logS: -6.08326  SlogP: 4.81985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134425  Sterimol/B1: 2.69385  Sterimol/B2: 3.44116  Sterimol/B3: 5.56433
  Sterimol/B4: 8.57542  Sterimol/L: 15.6376 
 
 Surface and Volume Properties
  Accessible surface: 571.908  Positive charged surface: 339.227  Negative charged surface: 232.681  Volume: 328.5
  Hydrophobic surface: 441.207  Hydrophilic surface: 130.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00103472
ASINEX-ZINC00267307