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CHEMDIV-ZINC04316728

 MMsINC code: MMs00933992
Type: Neutral
Formula: C24H33NO2
SMILES:   O1CCC(CC1(CC)C)(CCNCc1ccccc1O)c1ccc(cc1)C
InChI:   InChI=1/C24H33NO2/c1-4-23(3)18-24(14-16-27-23,21-11-9-19(2)10-12-21)13-15-25-17-20-7-5-6-8-22(20)26/h5-12,25-26H,4,13-18H2,1-3H3/t23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.533 g/mol  logS: -4.56882  SlogP: 5.36382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151331  Sterimol/B1: 2.1368  Sterimol/B2: 3.01068  Sterimol/B3: 5.3112
  Sterimol/B4: 12.3916  Sterimol/L: 14.7688 
 
 Surface and Volume Properties
  Accessible surface: 669.348  Positive charged surface: 453.3  Negative charged surface: 216.048  Volume: 387.5
  Hydrophobic surface: 574.157  Hydrophilic surface: 95.191
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00933993
CHEMDIV-ZINC04316728