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ASINEX-ZINC00755050

 MMsINC code: MMs00157150
Type: Neutral
Formula: C23H31NO2
SMILES:   O1CCC(CC1(C)C)(C(CNCc1ccccc1)CO)c1ccccc1
InChI:   InChI=1/C23H31NO2/c1-22(2)18-23(13-14-26-22,20-11-7-4-8-12-20)21(17-25)16-24-15-19-9-5-3-6-10-19/h3-12,21,24-25H,13-18H2,1-2H3/t21-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=267.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.506 g/mol  logS: -3.9271  SlogP: 4.1781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146193  Sterimol/B1: 2.55867  Sterimol/B2: 3.13896  Sterimol/B3: 5.5655
  Sterimol/B4: 9.66881  Sterimol/L: 15.7047 
 
 Surface and Volume Properties
  Accessible surface: 612.691  Positive charged surface: 414.029  Negative charged surface: 198.661  Volume: 366.5
  Hydrophobic surface: 523.301  Hydrophilic surface: 89.39
 
 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


MMs00157151
ASINEX-ZINC00755050