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IBS-ZINC05025095

 MMsINC code: MMs01913252
Type: Tautomer
Formula: C19H23N3
SMILES:   N(/N1CCN(CC1)Cc1ccc(cc1)C)=C\c1ccccc1
InChI:   InChI=1/C19H23N3/c1-17-7-9-19(10-8-17)16-21-11-13-22(14-12-21)20-15-18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3/b20-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.414 g/mol  logS: -3.54718  SlogP: 3.41312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333607  Sterimol/B1: 2.67719  Sterimol/B2: 3.12693  Sterimol/B3: 4.08942
  Sterimol/B4: 5.75939  Sterimol/L: 19.4345 
 
 Surface and Volume Properties
  Accessible surface: 600.23  Positive charged surface: 413.263  Negative charged surface: 186.967  Volume: 317.125
  Hydrophobic surface: 572.622  Hydrophilic surface: 27.608
 
 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:


MMs01913251
IBS-ZINC05025095