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ENAMINE-ZINC03205138

 MMsINC code: MMs01305603
Type: Neutral
Formula: C20H27NO2
SMILES:   O(C(c1ccccc1)c1ccccc1)CC(O)CN(CC)CC
InChI:   InChI=1/C20H27NO2/c1-3-21(4-2)15-19(22)16-23-20(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19-20,22H,3-4,15-16H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.441 g/mol  logS: -3.61875  SlogP: 3.5908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951545  Sterimol/B1: 3.31565  Sterimol/B2: 4.51645  Sterimol/B3: 5.33275
  Sterimol/B4: 6.29585  Sterimol/L: 15.5799 
 
 Surface and Volume Properties
  Accessible surface: 611.418  Positive charged surface: 403.981  Negative charged surface: 207.437  Volume: 338.625
  Hydrophobic surface: 533.461  Hydrophilic surface: 77.957
 
 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


MMs01305604
ENAMINE-ZINC03205138