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CHEMBRIDGE-ZINC02825173

 MMsINC code: MMs00720778
Type: Neutral
Formula: C20H27NO2
SMILES:   O1C(CN(CC1C)CCCCOc1cc2c(cc1)cccc2)C
InChI:   InChI=1/C20H27NO2/c1-16-14-21(15-17(2)23-16)11-5-6-12-22-20-10-9-18-7-3-4-8-19(18)13-20/h3-4,7-10,13,16-17H,5-6,11-12,14-15H2,1-2H3/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.441 g/mol  logS: -4.56047  SlogP: 4.108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229387  Sterimol/B1: 2.39212  Sterimol/B2: 2.67472  Sterimol/B3: 4.00494
  Sterimol/B4: 6.21038  Sterimol/L: 20.6092 
 
 Surface and Volume Properties
  Accessible surface: 627.63  Positive charged surface: 437.13  Negative charged surface: 180.522  Volume: 331.125
  Hydrophobic surface: 566.905  Hydrophilic surface: 60.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00720779
CHEMBRIDGE-ZINC02825173