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OAKWOOD-ZINC02381321

 MMsINC code: MMs02543475
Type: Neutral
Formula: C22H23NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2)-c1ccc(cc1)CCCCCC
InChI:   InChI=1/C22H23NO2/c1-2-3-4-5-8-16-11-13-17(14-12-16)21-15-19(22(24)25)18-9-6-7-10-20(18)23-21/h6-7,9-15H,2-5,8H2,1H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.431 g/mol  logS: -7.38802  SlogP: 5.72277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351677  Sterimol/B1: 2.1081  Sterimol/B2: 4.81282  Sterimol/B3: 5.30273
  Sterimol/B4: 5.96088  Sterimol/L: 20.7689 
 
 Surface and Volume Properties
  Accessible surface: 641.572  Positive charged surface: 395.577  Negative charged surface: 235.638  Volume: 341.25
  Hydrophobic surface: 511.022  Hydrophilic surface: 130.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs02543476
OAKWOOD-ZINC02381321