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CHEMBLOCK-ZINC02867348

 MMsINC code: MMs00533954
Type: Neutral
Formula: C28H25NO2
SMILES:   OC1(CCCCC1)C#Cc1ccc(cc1)C(=O)Nc1cc2Cc3c(-c2cc1)cccc3
InChI:   InChI=1/C28H25NO2/c30-27(21-10-8-20(9-11-21)14-17-28(31)15-4-1-5-16-28)29-24-12-13-26-23(19-24)18-22-6-2-3-7-25(22)26/h2-3,6-13,19,31H,1,4-5,15-16,18H2,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.513 g/mol  logS: -8.42253  SlogP: 5.55678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189948  Sterimol/B1: 3.7791  Sterimol/B2: 3.81383  Sterimol/B3: 4.06461
  Sterimol/B4: 4.6583  Sterimol/L: 22.9623 
 
 Surface and Volume Properties
  Accessible surface: 736.21  Positive charged surface: 443.695  Negative charged surface: 279.741  Volume: 412
  Hydrophobic surface: 652.685  Hydrophilic surface: 83.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.