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IBS-ZINC04674731

 MMsINC code: MMs01888350
Type: Tautomer
Formula: C25H26N4
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C)C(CCCC)=C2NCCc1ccccc1
InChI:   InChI=1/C25H26N4/c1-3-4-12-20-18(2)21(17-26)25-28-22-13-8-9-14-23(22)29(25)24(20)27-16-15-19-10-6-5-7-11-19/h5-11,13-14,27H,3-4,12,15-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.511 g/mol  logS: -6.66224  SlogP: 5.53805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856462  Sterimol/B1: 2.47974  Sterimol/B2: 2.76272  Sterimol/B3: 4.26557
  Sterimol/B4: 11.7509  Sterimol/L: 14.5655 
 
 Surface and Volume Properties
  Accessible surface: 659.359  Positive charged surface: 376.979  Negative charged surface: 282.381  Volume: 398.75
  Hydrophobic surface: 531.815  Hydrophilic surface: 127.544
 
 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:


MMs01888349
IBS-ZINC04674731