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CHEMDIV-ZINC02907796

 MMsINC code: MMs00888790
Type: Neutral
Formula: C22H29NO2
SMILES:   O1CCN(CC1)CC(C(O)(C)c1ccc(cc1)CC)c1ccccc1
InChI:   InChI=1/C22H29NO2/c1-3-18-9-11-20(12-10-18)22(2,24)21(19-7-5-4-6-8-19)17-23-13-15-25-16-14-23/h4-12,21,24H,3,13-17H2,1-2H3/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.479 g/mol  logS: -4.36555  SlogP: 3.88397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178881  Sterimol/B1: 3.58466  Sterimol/B2: 3.78647  Sterimol/B3: 5.47904
  Sterimol/B4: 7.13988  Sterimol/L: 16.834 
 
 Surface and Volume Properties
  Accessible surface: 604.75  Positive charged surface: 440.362  Negative charged surface: 164.388  Volume: 361.125
  Hydrophobic surface: 531.163  Hydrophilic surface: 73.587
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00888791
CHEMDIV-ZINC02907796