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ENAMINE-ZINC03194183

 MMsINC code: MMs01302323
Type: Neutral
Formula: C20H27NO2
SMILES:   O(CC(O)CNC(C)c1ccccc1)c1c(cc(cc1C)C)C
InChI:   InChI=1/C20H27NO2/c1-14-10-15(2)20(16(3)11-14)23-13-19(22)12-21-17(4)18-8-6-5-7-9-18/h5-11,17,19,21-22H,12-13H2,1-4H3/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.441 g/mol  logS: -3.88963  SlogP: 3.79786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498397  Sterimol/B1: 2.86146  Sterimol/B2: 4.37275  Sterimol/B3: 4.75017
  Sterimol/B4: 5.08059  Sterimol/L: 19.2848 
 
 Surface and Volume Properties
  Accessible surface: 628.234  Positive charged surface: 400.671  Negative charged surface: 227.564  Volume: 338.5
  Hydrophobic surface: 564.313  Hydrophilic surface: 63.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01302324
ENAMINE-ZINC03194183