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IBS-ZINC01757323

 MMsINC code: MMs01772948
Type: Tautomer
Formula: C25H23N
SMILES:   N(Cc1ccccc1)(CC#CC=C(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C25H23N/c1-26(21-22-13-5-2-6-14-22)20-12-11-19-25(23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-10,13-19H,20-21H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.466 g/mol  logS: -6.86268  SlogP: 5.3374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122568  Sterimol/B1: 4.01916  Sterimol/B2: 4.76902  Sterimol/B3: 4.84194
  Sterimol/B4: 5.02715  Sterimol/L: 17.7753 
 
 Surface and Volume Properties
  Accessible surface: 639.424  Positive charged surface: 390.065  Negative charged surface: 249.359  Volume: 373.625
  Hydrophobic surface: 611.498  Hydrophilic surface: 27.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01772947
IBS-ZINC01757323