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ENAMINE-ZINC04218482

 MMsINC code: MMs01535437
Type: Neutral
Formula: C16H20N4
SMILES:   n1n(C(C)C)c(\N=C(\NC2CC2)/c2ccccc2)cc1
InChI:   InChI=1/C16H20N4/c1-12(2)20-15(10-11-17-20)19-16(18-14-8-9-14)13-6-4-3-5-7-13/h3-7,10-12,14H,8-9H2,1-2H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.364 g/mol  logS: -3.29775  SlogP: 3.3898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.339647  Sterimol/B1: 2.54937  Sterimol/B2: 4.57873  Sterimol/B3: 6.39172
  Sterimol/B4: 6.59795  Sterimol/L: 11.7587 
 
 Surface and Volume Properties
  Accessible surface: 518.794  Positive charged surface: 354.169  Negative charged surface: 164.625  Volume: 283.625
  Hydrophobic surface: 415.714  Hydrophilic surface: 103.08
 
 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.