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IBS-ZINC01467891

 MMsINC code: MMs01769836
Type: Tautomer
Formula: C24H24N4
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C)C(CC)=C2Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C24H24N4/c1-5-19-16(4)20(14-25)24-27-21-8-6-7-9-22(21)28(24)23(19)26-18-12-10-17(11-13-18)15(2)3/h6-13,15,26H,5H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.484 g/mol  logS: -7.13065  SlogP: 6.16108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152951  Sterimol/B1: 2.49652  Sterimol/B2: 4.37734  Sterimol/B3: 4.49977
  Sterimol/B4: 10.1941  Sterimol/L: 15.0618 
 
 Surface and Volume Properties
  Accessible surface: 617.458  Positive charged surface: 373.881  Negative charged surface: 243.577  Volume: 378.625
  Hydrophobic surface: 453.213  Hydrophilic surface: 164.245
 
 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:


MMs01769835
IBS-ZINC01467891