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COMGENEX-ZINC06711646

 MMsINC code: MMs01191501
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6401 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: 0.155676  Sterimol/B1: 2.70664  Sterimol/B2: 4.61739  Sterimol/B3: 7.35364
  Sterimol/B4: 7.56919  Sterimol/L: 17.6496 
 
 Surface and Volume Properties
  Accessible surface: 682.512  Positive charged surface: 396.432  Negative charged surface: 283.562  Volume: 393.875
  Hydrophobic surface: 586.55  Hydrophilic surface: 95.962
 
 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


MMs01191502
COMGENEX-ZINC06711646