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PUBCHEM-ZINC05734032

 MMsINC code: MMs03364614
Type: Ionized
Formula: C18H20NO2+
SMILES:   o1c2c(c3c1cccc3)ccc(OC)c2C[NH+]1CCCC1
InChI:   InChI=1/C18H19NO2/c1-20-16-9-8-14-13-6-2-3-7-17(13)21-18(14)15(16)12-19-10-4-5-11-19/h2-3,6-9H,4-5,10-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.363 g/mol  logS: -5.12671  SlogP: 3.0397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920551  Sterimol/B1: 2.03595  Sterimol/B2: 3.40379  Sterimol/B3: 3.83082
  Sterimol/B4: 9.36029  Sterimol/L: 13.6494 
 
 Surface and Volume Properties
  Accessible surface: 533.63  Positive charged surface: 393.894  Negative charged surface: 129.397  Volume: 288.125
  Hydrophobic surface: 511.777  Hydrophilic surface: 21.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03364613
PUBCHEM-ZINC05734032