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PUBCHEM-ZINC03733989

 MMsINC code: MMs03062734
Type: Ionized
Formula: C17H22NO+
SMILES:   O(CC)c1ccc2c(cccc2)c1C1[NH2+]CCC1C
InChI:   InChI=1/C17H21NO/c1-3-19-15-9-8-13-6-4-5-7-14(13)16(15)17-12(2)10-11-18-17/h4-9,12,17-18H,3,10-11H2,1-2H3/p+1/t12-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.369 g/mol  logS: -4.11061  SlogP: 2.9783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144487  Sterimol/B1: 2.88935  Sterimol/B2: 3.88977  Sterimol/B3: 4.09867
  Sterimol/B4: 6.59616  Sterimol/L: 13.2092 
 
 Surface and Volume Properties
  Accessible surface: 479.638  Positive charged surface: 339.593  Negative charged surface: 133.258  Volume: 275.75
  Hydrophobic surface: 406.494  Hydrophilic surface: 73.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03062733
PUBCHEM-ZINC03733989