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PUBCHEM-ZINC06856194

 MMsINC code: MMs03876257
Type: Ionized
Formula: C17H22NO+
SMILES:   OCCC[NH2+]C(CC=C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C17H21NO/c1-2-7-17(18-12-6-13-19)16-11-5-9-14-8-3-4-10-15(14)16/h2-5,8-11,17-19H,1,6-7,12-13H2/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.369 g/mol  logS: -3.6697  SlogP: 2.4983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258915  Sterimol/B1: 2.097  Sterimol/B2: 4.67344  Sterimol/B3: 5.29219
  Sterimol/B4: 9.02081  Sterimol/L: 13.4307 
 
 Surface and Volume Properties
  Accessible surface: 534.876  Positive charged surface: 346.956  Negative charged surface: 179.833  Volume: 282.5
  Hydrophobic surface: 432.543  Hydrophilic surface: 102.333
 
 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:


MMs03876256
PUBCHEM-ZINC06856194