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PUBCHEM-ZINC05705193

 MMsINC code: MMs03354353
Type: Neutral
Formula: C20H27NO2
SMILES:   O1CCN(CC1)CCCCCCOc1cc2c(cc1)cccc2
InChI:   InChI=1/C20H27NO2/c1(5-11-21-12-15-22-16-13-21)2-6-14-23-20-10-9-18-7-3-4-8-19(18)17-20/h3-4,7-10,17H,1-2,5-6,11-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.441 g/mol  logS: -4.30959  SlogP: 4.1112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143218  Sterimol/B1: 3.00828  Sterimol/B2: 3.32361  Sterimol/B3: 3.40044
  Sterimol/B4: 4.54859  Sterimol/L: 21.9242 
 
 Surface and Volume Properties
  Accessible surface: 641.691  Positive charged surface: 470.206  Negative charged surface: 160.414  Volume: 333
  Hydrophobic surface: 618.941  Hydrophilic surface: 22.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03354354
PUBCHEM-ZINC05705193