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AURORAFEINCHEMIE-ZINC04812386

 MMsINC code: MMs00471199
Type: Ionized
Formula: C21H26NO+
SMILES:   OC1C2CCCC1C([NH+](C)C2c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H25NO/c1-22-19(15-9-4-2-5-10-15)17-13-8-14-18(21(17)23)20(22)16-11-6-3-7-12-16/h2-7,9-12,17-21,23H,8,13-14H2,1H3/p+1/t17-,18+,19+,20-,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.445 g/mol  logS: -4.1664  SlogP: 2.9655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217306  Sterimol/B1: 2.00715  Sterimol/B2: 2.76535  Sterimol/B3: 5.16168
  Sterimol/B4: 7.4504  Sterimol/L: 14.8433 
 
 Surface and Volume Properties
  Accessible surface: 538.997  Positive charged surface: 364.229  Negative charged surface: 174.769  Volume: 329.75
  Hydrophobic surface: 483.408  Hydrophilic surface: 55.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs00471198
AURORAFEINCHEMIE-ZINC04812386