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PUBCHEM-ZINC05714429

 MMsINC code: MMs03356275
Type: Neutral
Formula: C21H35NO
SMILES:   OC(CC1CCCN(Cc2ccccc2)C1CCC)(CC)CC
InChI:   InChI=1/C21H35NO/c1-4-11-20-19(16-21(23,5-2)6-3)14-10-15-22(20)17-18-12-8-7-9-13-18/h7-9,12-13,19-20,23H,4-6,10-11,14-17H2,1-3H3/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.517 g/mol  logS: -3.98643  SlogP: 5.2749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117865  Sterimol/B1: 1.969  Sterimol/B2: 3.36414  Sterimol/B3: 4.35637
  Sterimol/B4: 8.62672  Sterimol/L: 15.6496 
 
 Surface and Volume Properties
  Accessible surface: 584.266  Positive charged surface: 404.183  Negative charged surface: 180.084  Volume: 355.75
  Hydrophobic surface: 498.619  Hydrophilic surface: 85.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03356276
PUBCHEM-ZINC05714429