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CHEMBRIDGE-ZINC00438151

 MMsINC code: MMs00615137
Type: Neutral
Formula: C20H33NO2
SMILES:   O(CC(O)CN1C(CCCC1C)C)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C20H33NO2/c1-14(2)19-10-9-15(3)11-20(19)23-13-18(22)12-21-16(4)7-6-8-17(21)5/h9-11,14,16-18,22H,6-8,12-13H2,1-5H3/t16-,17+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.489 g/mol  logS: -4.20401  SlogP: 4.12102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125147  Sterimol/B1: 1.98619  Sterimol/B2: 4.45422  Sterimol/B3: 4.94275
  Sterimol/B4: 8.92837  Sterimol/L: 15.6929 
 
 Surface and Volume Properties
  Accessible surface: 625.123  Positive charged surface: 449.864  Negative charged surface: 175.259  Volume: 350.75
  Hydrophobic surface: 520.205  Hydrophilic surface: 104.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00615138
CHEMBRIDGE-ZINC00438151