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ENAMINE-ZINC04218619

 MMsINC code: MMs01535607
Type: Neutral
Formula: C16H22N4
SMILES:   n1n(C(C)C)c(\N=C(/NC(C)C)\c2ccccc2)cc1
InChI:   InChI=1/C16H22N4/c1-12(2)18-16(14-8-6-5-7-9-14)19-15-10-11-17-20(15)13(3)4/h5-13H,1-4H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.38 g/mol  logS: -3.39979  SlogP: 3.6358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.372375  Sterimol/B1: 3.50319  Sterimol/B2: 5.15556  Sterimol/B3: 5.57333
  Sterimol/B4: 5.93985  Sterimol/L: 11.5085 
 
 Surface and Volume Properties
  Accessible surface: 517.7  Positive charged surface: 355.258  Negative charged surface: 162.442  Volume: 292
  Hydrophobic surface: 419.358  Hydrophilic surface: 98.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.