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ASINEX-ZINC04160105

 MMsINC code: MMs00311807
Type: Tautomer
Formula: C24H24N4
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C)C(Cc1ccccc1)=C2NCCCC
InChI:   InChI=1/C24H24N4/c1-3-4-14-26-23-19(15-18-10-6-5-7-11-18)17(2)20(16-25)24-27-21-12-8-9-13-22(21)28(23)24/h5-13,26H,3-4,14-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.484 g/mol  logS: -6.15342  SlogP: 5.14795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167052  Sterimol/B1: 2.34874  Sterimol/B2: 3.06744  Sterimol/B3: 5.19228
  Sterimol/B4: 10.4357  Sterimol/L: 14.2825 
 
 Surface and Volume Properties
  Accessible surface: 638.061  Positive charged surface: 374.616  Negative charged surface: 263.444  Volume: 377.875
  Hydrophobic surface: 517.576  Hydrophilic surface: 120.485
 
 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:


MMs00311806
ASINEX-ZINC04160105