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PUBCHEM-ZINC05302065

 MMsINC code: MMs03235592
Type: Neutral
Formula: C21H21NO2
SMILES:   OCC(NCc1c2c3c4c(c1)cccc4ccc3ccc2)(CO)C
InChI:   InChI=1/C21H21NO2/c1-21(12-23,13-24)22-11-17-10-16-6-2-4-14-8-9-15-5-3-7-18(17)20(15)19(14)16/h2-10,22-24H,11-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.404 g/mol  logS: -6.13265  SlogP: 3.6833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578836  Sterimol/B1: 2.4288  Sterimol/B2: 4.44852  Sterimol/B3: 4.53634
  Sterimol/B4: 6.53115  Sterimol/L: 15.1155 
 
 Surface and Volume Properties
  Accessible surface: 558.066  Positive charged surface: 340.316  Negative charged surface: 185.176  Volume: 321.125
  Hydrophobic surface: 441.381  Hydrophilic surface: 116.685
 
 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


MMs03235593
PUBCHEM-ZINC05302065