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CHEMBRIDGE-ZINC00472482

 MMsINC code: MMs00627615
Type: Neutral
Formula: C21H27NO2
SMILES:   O(CC(O)CN1CCc2c(C1)cccc2)c1ccc(cc1)CCC
InChI:   InChI=1/C21H27NO2/c1-2-5-17-8-10-21(11-9-17)24-16-20(23)15-22-13-12-18-6-3-4-7-19(18)14-22/h3-4,6-11,20,23H,2,5,12-16H2,1H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.452 g/mol  logS: -4.58674  SlogP: 3.70344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281453  Sterimol/B1: 2.46027  Sterimol/B2: 3.79059  Sterimol/B3: 4.21627
  Sterimol/B4: 4.75651  Sterimol/L: 21.7273 
 
 Surface and Volume Properties
  Accessible surface: 645.513  Positive charged surface: 441.182  Negative charged surface: 204.332  Volume: 343.375
  Hydrophobic surface: 568.526  Hydrophilic surface: 76.987
 
 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


MMs00627616
CHEMBRIDGE-ZINC00472482