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CHEMBRIDGE-ZINC02991745

 MMsINC code: MMs00747345
Type: Neutral
Formula: C21H31NO2
SMILES:   O(CC(O)CN(CCCC)CCCC)c1c2c(ccc1)cccc2
InChI:   InChI=1/C21H31NO2/c1-3-5-14-22(15-6-4-2)16-19(23)17-24-21-13-9-11-18-10-7-8-12-20(18)21/h7-13,19,23H,3-6,14-17H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.484 g/mol  logS: -5.09689  SlogP: 4.4817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887443  Sterimol/B1: 2.42165  Sterimol/B2: 4.6568  Sterimol/B3: 5.33996
  Sterimol/B4: 8.57752  Sterimol/L: 19.1708 
 
 Surface and Volume Properties
  Accessible surface: 664.421  Positive charged surface: 458.983  Negative charged surface: 196.395  Volume: 359.875
  Hydrophobic surface: 574.806  Hydrophilic surface: 89.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00747346
CHEMBRIDGE-ZINC02991745