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PUBCHEM-ZINC03791639

 MMsINC code: MMs03076286
Type: Ionized
Formula: C21H23NO2
SMILES:   OCC([NH2+]Cc1c2CCc3c2c(c2c1cccc2)ccc3)(C[O-])C
InChI:   InChI=1/C21H22NO2/c1-21(12-23,13-24)22-11-19-16-7-3-2-6-15(16)17-8-4-5-14-9-10-18(19)20(14)17/h2-8,22-23H,9-13H2,1H3/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)=71.1449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.42 g/mol  logS: -5.6962  SlogP: 2.60284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850294  Sterimol/B1: 2.28368  Sterimol/B2: 4.94713  Sterimol/B3: 5.39361
  Sterimol/B4: 6.40296  Sterimol/L: 14.9677 
 
 Surface and Volume Properties
  Accessible surface: 550.924  Positive charged surface: 324.185  Negative charged surface: 206.022  Volume: 327.75
  Hydrophobic surface: 451.765  Hydrophilic surface: 99.159
 
 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:


MMs03076285
PUBCHEM-ZINC03791639