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PUBCHEM-ZINC01999865

 MMsINC code: MMs02842225
Type: Neutral
Formula: C22H25NO3
SMILES:   O(C(=O)C1(O)c2c(CCc3c1cccc3)cccc2)C1CCCN(C1)C
InChI:   InChI=1/C22H25NO3/c1-23-14-6-9-18(15-23)26-21(24)22(25)19-10-4-2-7-16(19)12-13-17-8-3-5-11-20(17)22/h2-5,7-8,10-11,18,25H,6,9,12-15H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.446 g/mol  logS: -4.62804  SlogP: 2.96994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134783  Sterimol/B1: 2.26431  Sterimol/B2: 5.66406  Sterimol/B3: 6.1788
  Sterimol/B4: 6.8577  Sterimol/L: 14.2925 
 
 Surface and Volume Properties
  Accessible surface: 590.099  Positive charged surface: 410.073  Negative charged surface: 180.026  Volume: 347.25
  Hydrophobic surface: 544.931  Hydrophilic surface: 45.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02842226
PUBCHEM-ZINC01999865