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CHEMBLOCK-ZINC04188301

 MMsINC code: MMs00546088
Type: Neutral
Formula: C23H29NO2
SMILES:   O(C(=O)c1ccccc1)C1(CC(N(CC1C)C(C)C)C)c1ccccc1
InChI:   InChI=1/C23H29NO2/c1-17(2)24-16-18(3)23(15-19(24)4,21-13-9-6-10-14-21)26-22(25)20-11-7-5-8-12-20/h5-14,17-19H,15-16H2,1-4H3/t18-,19-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.49 g/mol  logS: -5.16818  SlogP: 5.1891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226846  Sterimol/B1: 2.87468  Sterimol/B2: 4.71117  Sterimol/B3: 5.49066
  Sterimol/B4: 8.40336  Sterimol/L: 13.7306 
 
 Surface and Volume Properties
  Accessible surface: 594.715  Positive charged surface: 369.941  Negative charged surface: 224.774  Volume: 369.75
  Hydrophobic surface: 519.988  Hydrophilic surface: 74.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00546089
CHEMBLOCK-ZINC04188301