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PUBCHEM-ZINC03791641

 MMsINC code: MMs03076288
Type: Ionized
Formula: C21H21NO2
SMILES:   OCC([NH2+]Cc1c2C=Cc3c2c(c2c1cccc2)ccc3)(C[O-])C
InChI:   InChI=1/C21H20NO2/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/h2-10,22-23H,11-13H2,1H3/q-1/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.404 g/mol  logS: -5.45218  SlogP: 2.9881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712633  Sterimol/B1: 2.39051  Sterimol/B2: 4.82506  Sterimol/B3: 4.9459
  Sterimol/B4: 7.23676  Sterimol/L: 14.8668 
 
 Surface and Volume Properties
  Accessible surface: 540.835  Positive charged surface: 304.241  Negative charged surface: 216.661  Volume: 323.125
  Hydrophobic surface: 441.44  Hydrophilic surface: 99.395
 
 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:


MMs03076287
PUBCHEM-ZINC03791641