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CHEMBRIDGE-ZINC04988960

 MMsINC code: MMs00821065
Type: Tautomer
Formula: C19H23N3
SMILES:   n1ccccc1N1CCN(CC1)C\C(=C/c1ccccc1)\C
InChI:   InChI=1/C19H23N3/c1-17(15-18-7-3-2-4-8-18)16-21-11-13-22(14-12-21)19-9-5-6-10-20-19/h2-10,15H,11-14,16H2,1H3/b17-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.414 g/mol  logS: -2.70281  SlogP: 3.3071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550913  Sterimol/B1: 2.12898  Sterimol/B2: 3.13545  Sterimol/B3: 4.52614
  Sterimol/B4: 6.53291  Sterimol/L: 17.4798 
 
 Surface and Volume Properties
  Accessible surface: 569.397  Positive charged surface: 408.682  Negative charged surface: 160.715  Volume: 313.375
  Hydrophobic surface: 537.579  Hydrophilic surface: 31.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00821064
CHEMBRIDGE-ZINC04988960