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ENAMINE-ZINC03277817

 MMsINC code: MMs01346205
Type: Neutral
Formula: C18H22N3+
SMILES:   [NH3+]CC(c1ccc(N(C)C)cc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H21N3/c1-21(2)14-9-7-13(8-10-14)16(11-19)17-12-20-18-6-4-3-5-15(17)18/h3-10,12,16,20H,11,19H2,1-2H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.395 g/mol  logS: -2.94665  SlogP: 2.6077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208746  Sterimol/B1: 3.03428  Sterimol/B2: 3.94716  Sterimol/B3: 4.80525
  Sterimol/B4: 7.69715  Sterimol/L: 13.4068 
 
 Surface and Volume Properties
  Accessible surface: 545.007  Positive charged surface: 412.492  Negative charged surface: 128.64  Volume: 301.875
  Hydrophobic surface: 436.598  Hydrophilic surface: 108.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs01346206
ENAMINE-ZINC03277817