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COMGENEX-ZINC06711650

 MMsINC code: MMs01191504
Type: Neutral
Formula: C26H25NO2
SMILES:   OC(=O)CC(CCc1ccccc1)c1c2c(n(c1)Cc1ccccc1)cccc2
InChI:   InChI=1/C26H25NO2/c28-26(29)17-22(16-15-20-9-3-1-4-10-20)24-19-27(18-21-11-5-2-6-12-21)25-14-8-7-13-23(24)25/h1-14,19,22H,15-18H2,(H,28,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.491 g/mol  logS: -5.78208  SlogP: 6.14707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260353  Sterimol/B1: 4.55805  Sterimol/B2: 4.76762  Sterimol/B3: 4.79028
  Sterimol/B4: 9.62827  Sterimol/L: 13.867 
 
 Surface and Volume Properties
  Accessible surface: 655.906  Positive charged surface: 389.557  Negative charged surface: 265.792  Volume: 396.125
  Hydrophobic surface: 559.679  Hydrophilic surface: 96.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules


MMs01191505
COMGENEX-ZINC06711650