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PUBCHEM-ZINC06199998

 MMsINC code: MMs03607422
Type: Neutral
Formula: C26H21NO2
SMILES:   OC(=O)c1c2CC(C\C(\c2nc2c1cccc2)=C\c1c2c(ccc1)cccc2)C
InChI:   InChI=1/C26H21NO2/c1-16-13-19(15-18-9-6-8-17-7-2-3-10-20(17)18)25-22(14-16)24(26(28)29)21-11-4-5-12-23(21)27-25/h2-12,15-16H,13-14H2,1H3,(H,28,29)/b19-15+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.459 g/mol  logS: -7.32672  SlogP: 6.20907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701272  Sterimol/B1: 1.969  Sterimol/B2: 2.94673  Sterimol/B3: 4.56253
  Sterimol/B4: 10.1325  Sterimol/L: 16.4612 
 
 Surface and Volume Properties
  Accessible surface: 633.437  Positive charged surface: 351.751  Negative charged surface: 266.974  Volume: 373
  Hydrophobic surface: 511.951  Hydrophilic surface: 121.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03607423
PUBCHEM-ZINC06199998