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PUBCHEM-ZINC02000570

 MMsINC code: MMs02842858
Type: Ionized
Formula: C17H22NO+
SMILES:   OC(C[NH+]1CCCCC1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C17H21NO/c19-17(13-18-11-4-1-5-12-18)16-10-6-8-14-7-2-3-9-15(14)16/h2-3,6-10,17,19H,1,4-5,11-13H2/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.369 g/mol  logS: -3.66143  SlogP: 2.0375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06624  Sterimol/B1: 3.12247  Sterimol/B2: 3.17179  Sterimol/B3: 4.05017
  Sterimol/B4: 7.03864  Sterimol/L: 14.9723 
 
 Surface and Volume Properties
  Accessible surface: 504.497  Positive charged surface: 353.927  Negative charged surface: 141.318  Volume: 275.75
  Hydrophobic surface: 457.871  Hydrophilic surface: 46.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  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:


MMs02842857
PUBCHEM-ZINC02000570