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IBS-ZINC01467893

 MMsINC code: MMs01769839
Type: Tautomer
Formula: C23H22N4
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C)C(CC)=C2Nc1ccc(cc1)CC
InChI:   InChI=1/C23H22N4/c1-4-16-10-12-17(13-11-16)25-22-18(5-2)15(3)19(14-24)23-26-20-8-6-7-9-21(20)27(22)23/h6-13,25H,4-5H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.457 g/mol  logS: -6.61543  SlogP: 5.60005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168951  Sterimol/B1: 2.96312  Sterimol/B2: 3.07994  Sterimol/B3: 5.47552
  Sterimol/B4: 9.13477  Sterimol/L: 15.0538 
 
 Surface and Volume Properties
  Accessible surface: 605.194  Positive charged surface: 361.208  Negative charged surface: 243.986  Volume: 358.75
  Hydrophobic surface: 461.455  Hydrophilic surface: 143.739
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01769838
IBS-ZINC01467893