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NCID-ZINC01616029

 MMsINC code: MMs02265622
Type: Neutral
Formula: C22H31NO2
SMILES:   O(C)c1ccc(cc1)C(C(CC)c1cc(CN(C)C)c(O)cc1)CC
InChI:   InChI=1/C22H31NO2/c1-6-20(16-8-11-19(25-5)12-9-16)21(7-2)17-10-13-22(24)18(14-17)15-23(3)4/h8-14,20-21,24H,6-7,15H2,1-5H3/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.495 g/mol  logS: -5.49694  SlogP: 5.4162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142448  Sterimol/B1: 2.26086  Sterimol/B2: 3.21031  Sterimol/B3: 6.45317
  Sterimol/B4: 7.05464  Sterimol/L: 17.7268 
 
 Surface and Volume Properties
  Accessible surface: 629.096  Positive charged surface: 491.696  Negative charged surface: 137.4  Volume: 370.25
  Hydrophobic surface: 531.872  Hydrophilic surface: 97.224
 
 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


MMs02265623
NCID-ZINC01616029