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ENAMINE-ZINC05369407

 MMsINC code: MMs01608548
Type: Tautomer
Formula: C19H22N4
SMILES:   n1ccccc1N1CCN(\N=C\C(=C/c2ccccc2)\C)CC1
InChI:   InChI=1/C19H22N4/c1-17(15-18-7-3-2-4-8-18)16-21-23-13-11-22(12-14-23)19-9-5-6-10-20-19/h2-10,15-16H,11-14H2,1H3/b17-15+,21-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.413 g/mol  logS: -2.70511  SlogP: 3.2929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335666  Sterimol/B1: 2.822  Sterimol/B2: 3.18844  Sterimol/B3: 4.22479
  Sterimol/B4: 5.53765  Sterimol/L: 19.9602 
 
 Surface and Volume Properties
  Accessible surface: 598.903  Positive charged surface: 420.938  Negative charged surface: 177.965  Volume: 320.875
  Hydrophobic surface: 557.902  Hydrophilic surface: 41.001
 
 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:


MMs01608547
ENAMINE-ZINC05369407