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PUBCHEM-ZINC03633920

 MMsINC code: MMs03028626
Type: Neutral
Formula: C22H31NO2
SMILES:   O(CCN(CC)CC)c1ccc(cc1)C(C(C)c1ccc(O)cc1)C
InChI:   InChI=1/C22H31NO2/c1-5-23(6-2)15-16-25-22-13-9-20(10-14-22)18(4)17(3)19-7-11-21(24)12-8-19/h7-14,17-18,24H,5-6,15-16H2,1-4H3/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.495 g/mol  logS: -5.14736  SlogP: 5.02  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601305  Sterimol/B1: 2.20112  Sterimol/B2: 3.14275  Sterimol/B3: 5.34883
  Sterimol/B4: 6.06867  Sterimol/L: 20.2006 
 
 Surface and Volume Properties
  Accessible surface: 664.069  Positive charged surface: 463.042  Negative charged surface: 201.027  Volume: 371.375
  Hydrophobic surface: 528.782  Hydrophilic surface: 135.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03028627
PUBCHEM-ZINC03633920