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PUBCHEM-ZINC05848373

 MMsINC code: MMs03415158
Type: Neutral
Formula: C22H27NO2
SMILES:   O1C(COC12c1c(CCc3c2cccc3)cccc1)CN(CC)CC
InChI:   InChI=1/C22H27NO2/c1-3-23(4-2)15-19-16-24-22(25-19)20-11-7-5-9-17(20)13-14-18-10-6-8-12-21(18)22/h5-12,19H,3-4,13-16H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.463 g/mol  logS: -5.01453  SlogP: 4.05494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219366  Sterimol/B1: 2.41478  Sterimol/B2: 5.40002  Sterimol/B3: 6.12873
  Sterimol/B4: 7.42802  Sterimol/L: 12.6737 
 
 Surface and Volume Properties
  Accessible surface: 589.141  Positive charged surface: 402.945  Negative charged surface: 186.196  Volume: 351.5
  Hydrophobic surface: 534.288  Hydrophilic surface: 54.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03415159
PUBCHEM-ZINC05848373