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PUBCHEM-ZINC05302065

 MMsINC code: MMs03235593
Type: Ionized
Formula: C21H21NO2
SMILES:   OCC([NH2+]Cc1c2c3c4c(c1)cccc4ccc3ccc2)(C[O-])C
InChI:   InChI=1/C21H20NO2/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/h2-10,22-23H,11-13H2,1H3/q-1/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.404 g/mol  logS: -6.17978  SlogP: 3.0953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069672  Sterimol/B1: 2.41054  Sterimol/B2: 4.92531  Sterimol/B3: 5.48643
  Sterimol/B4: 6.1336  Sterimol/L: 14.9547 
 
 Surface and Volume Properties
  Accessible surface: 556.693  Positive charged surface: 304.743  Negative charged surface: 218.175  Volume: 318.875
  Hydrophobic surface: 454.834  Hydrophilic surface: 101.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 1  Basic groups: 1
  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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Parent related molecule:


MMs03235592
PUBCHEM-ZINC05302065