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NCID-ZINC01591272

 MMsINC code: MMs02245993
Type: Neutral
Formula: C20H27NO2
SMILES:   O(CCN)c1ccc(cc1)C(C(CC)c1ccc(O)cc1)CC
InChI:   InChI=1/C20H27NO2/c1-3-19(15-5-9-17(22)10-6-15)20(4-2)16-7-11-18(12-8-16)23-14-13-21/h5-12,19-20,22H,3-4,13-14,21H2,1-2H3/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.441 g/mol  logS: -5.31685  SlogP: 4.4171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138599  Sterimol/B1: 2.46008  Sterimol/B2: 5.67506  Sterimol/B3: 5.95449
  Sterimol/B4: 6.94884  Sterimol/L: 16.0093 
 
 Surface and Volume Properties
  Accessible surface: 594.328  Positive charged surface: 437.446  Negative charged surface: 156.882  Volume: 336.875
  Hydrophobic surface: 432.403  Hydrophilic surface: 161.925
 
 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


MMs02245994
NCID-ZINC01591272