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PUBCHEM-ZINC00285589

 MMsINC code: MMs02650440
Type: Neutral
Formula: C22H27NO2
SMILES:   Oc1cc(ccc1C(CC(=O)NC1CCCCC1)c1ccccc1)C
InChI:   InChI=1/C22H27NO2/c1-16-12-13-19(21(24)14-16)20(17-8-4-2-5-9-17)15-22(25)23-18-10-6-3-7-11-18/h2,4-5,8-9,12-14,18,20,24H,3,6-7,10-11,15H2,1H3,(H,23,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.463 g/mol  logS: -4.69997  SlogP: 4.67152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933143  Sterimol/B1: 2.79766  Sterimol/B2: 3.13877  Sterimol/B3: 5.11178
  Sterimol/B4: 8.24375  Sterimol/L: 17.6761 
 
 Surface and Volume Properties
  Accessible surface: 628.985  Positive charged surface: 429.338  Negative charged surface: 199.647  Volume: 352.75
  Hydrophobic surface: 557.662  Hydrophilic surface: 71.323
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.