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IBS-ZINC04333511

 MMsINC code: MMs01884976
Type: Tautomer
Formula: C21H24N4
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C)C(CCCC)=C2N1CCCC1
InChI:   InChI=1/C21H24N4/c1-3-4-9-16-15(2)17(14-22)20-23-18-10-5-6-11-19(18)25(20)21(16)24-12-7-8-13-24/h5-6,10-11H,3-4,7-9,12-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.451 g/mol  logS: -5.5162  SlogP: 4.80158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108002  Sterimol/B1: 2.19281  Sterimol/B2: 4.66572  Sterimol/B3: 5.23637
  Sterimol/B4: 8.48333  Sterimol/L: 15.428 
 
 Surface and Volume Properties
  Accessible surface: 579.33  Positive charged surface: 367.81  Negative charged surface: 211.52  Volume: 342.5
  Hydrophobic surface: 449.537  Hydrophilic surface: 129.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01884975
IBS-ZINC04333511