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CHEMBRIDGE-ZINC02991744

 MMsINC code: MMs00747343
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7579 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: 0.0601781  Sterimol/B1: 2.13818  Sterimol/B2: 2.53557  Sterimol/B3: 4.86642
  Sterimol/B4: 10.7498  Sterimol/L: 17.1365 
 
 Surface and Volume Properties
  Accessible surface: 682.452  Positive charged surface: 468.01  Negative charged surface: 203.21  Volume: 360.5
  Hydrophobic surface: 595.258  Hydrophilic surface: 87.194
 
 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


MMs00747344
CHEMBRIDGE-ZINC02991744