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ENAMINE-ZINC02618344

 MMsINC code: MMs01253787
Type: Neutral
Formula: C20H27NO2
SMILES:   O(CC(O)CN(Cc1ccccc1)CCC)c1cc(ccc1)C
InChI:   InChI=1/C20H27NO2/c1-3-12-21(14-18-9-5-4-6-10-18)15-19(22)16-23-20-11-7-8-17(2)13-20/h4-11,13,19,22H,3,12,14-16H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.441 g/mol  logS: -3.90141  SlogP: 3.91332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635515  Sterimol/B1: 2.35459  Sterimol/B2: 3.47502  Sterimol/B3: 4.74118
  Sterimol/B4: 8.31117  Sterimol/L: 19.0167 
 
 Surface and Volume Properties
  Accessible surface: 631.333  Positive charged surface: 402.633  Negative charged surface: 228.701  Volume: 335.5
  Hydrophobic surface: 554.215  Hydrophilic surface: 77.118
 
 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


MMs01253788
ENAMINE-ZINC02618344