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PUBCHEM-ZINC05761718

 MMsINC code: MMs03375048
Type: Neutral
Formula: C23H23NO2
SMILES:   OCC(NCc1cc2c3c(c4c(cc3)cccc4)ccc2cc1)(CO)C
InChI:   InChI=1/C23H23NO2/c1-23(14-25,15-26)24-13-16-6-7-18-9-10-20-19-5-3-2-4-17(19)8-11-21(20)22(18)12-16/h2-12,24-26H,13-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.442 g/mol  logS: -6.68115  SlogP: 4.2455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345684  Sterimol/B1: 2.43536  Sterimol/B2: 2.93376  Sterimol/B3: 4.34547
  Sterimol/B4: 7.42912  Sterimol/L: 17.7773 
 
 Surface and Volume Properties
  Accessible surface: 608.66  Positive charged surface: 359.524  Negative charged surface: 218.064  Volume: 344.875
  Hydrophobic surface: 490.077  Hydrophilic surface: 118.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03375049
PUBCHEM-ZINC05761718