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PUBCHEM-ZINC05851622

 MMsINC code: MMs03417080
Type: Neutral
Formula: C22H27NO
SMILES:   O(C1c2c(CCc3c1cccc3)cccc2)C1CCCN(C1)CC
InChI:   InChI=1/C22H27NO/c1-2-23-15-7-10-19(16-23)24-22-20-11-5-3-8-17(20)13-14-18-9-4-6-12-21(18)22/h3-6,8-9,11-12,19,22H,2,7,10,13-16H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.464 g/mol  logS: -4.89226  SlogP: 4.47094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260404  Sterimol/B1: 2.5718  Sterimol/B2: 4.94825  Sterimol/B3: 5.69112
  Sterimol/B4: 7.01981  Sterimol/L: 13.3809 
 
 Surface and Volume Properties
  Accessible surface: 556.529  Positive charged surface: 392.558  Negative charged surface: 163.971  Volume: 340.5
  Hydrophobic surface: 527.724  Hydrophilic surface: 28.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03417081
PUBCHEM-ZINC05851622