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ASINEX-ZINC04477935

 MMsINC code: MMs00340216
Type: Neutral
Formula: C26H25NO
SMILES:   OC1(CC(NC(C1C)c1ccccc1)c1ccccc1)C#Cc1ccccc1
InChI:   InChI=1/C26H25NO/c1-20-25(23-15-9-4-10-16-23)27-24(22-13-7-3-8-14-22)19-26(20,28)18-17-21-11-5-2-6-12-21/h2-16,20,24-25,27-28H,19H2,1H3/t20-,24-,25+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.492 g/mol  logS: -6.14103  SlogP: 5.07221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133963  Sterimol/B1: 3.14198  Sterimol/B2: 4.58055  Sterimol/B3: 5.27026
  Sterimol/B4: 9.45216  Sterimol/L: 15.3804 
 
 Surface and Volume Properties
  Accessible surface: 674.176  Positive charged surface: 373.543  Negative charged surface: 300.633  Volume: 387
  Hydrophobic surface: 618.464  Hydrophilic surface: 55.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Ions/Tautomers related molecules


MMs00340217
ASINEX-ZINC04477935