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PUBCHEM-ZINC06856269

 MMsINC code: MMs03876364
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.233 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: 0.188229  Sterimol/B1: 2.097  Sterimol/B2: 2.54944  Sterimol/B3: 6.19668
  Sterimol/B4: 6.92409  Sterimol/L: 15.2106 
 
 Surface and Volume Properties
  Accessible surface: 525.924  Positive charged surface: 337.165  Negative charged surface: 179.309  Volume: 283.875
  Hydrophobic surface: 421.324  Hydrophilic surface: 104.6
 
 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:


MMs03876363
PUBCHEM-ZINC06856269