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PUBCHEM-ZINC03702817

 MMsINC code: MMs03049689
Type: Ionized
Formula: C17H20NO+
SMILES:   Oc1cc2c(cc1)C([NH2+]CC2)c1cccc(C)c1C
InChI:   InChI=1/C17H19NO/c1-11-4-3-5-15(12(11)2)17-16-7-6-14(19)10-13(16)8-9-18-17/h3-7,10,17-19H,8-9H2,1-2H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.353 g/mol  logS: -3.63865  SlogP: 2.31341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172667  Sterimol/B1: 3.54634  Sterimol/B2: 4.30482  Sterimol/B3: 4.98419
  Sterimol/B4: 5.6127  Sterimol/L: 13.6241 
 
 Surface and Volume Properties
  Accessible surface: 490.776  Positive charged surface: 330.615  Negative charged surface: 160.162  Volume: 269.75
  Hydrophobic surface: 409.345  Hydrophilic surface: 81.431
 
 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:


MMs03049688
PUBCHEM-ZINC03702817