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IBS-ZINC04674770

 MMsINC code: MMs01888361
Type: Tautomer
Formula: C27H30N4
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C)C(CCC(C)C)=C2Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C27H30N4/c1-17(2)10-15-22-19(5)23(16-28)27-30-24-8-6-7-9-25(24)31(27)26(22)29-21-13-11-20(12-14-21)18(3)4/h6-9,11-14,17-18,29H,10,15H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.565 g/mol  logS: -8.67631  SlogP: 7.18728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164337  Sterimol/B1: 2.36651  Sterimol/B2: 5.42091  Sterimol/B3: 6.47633
  Sterimol/B4: 7.20537  Sterimol/L: 16.1019 
 
 Surface and Volume Properties
  Accessible surface: 696.771  Positive charged surface: 431.421  Negative charged surface: 265.351  Volume: 429.75
  Hydrophobic surface: 523.641  Hydrophilic surface: 173.13
 
 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:


MMs01888360
IBS-ZINC04674770