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PUBCHEM-ZINC05283937

 MMsINC code: MMs03232095
Type: Neutral
Formula: C18H22N4
SMILES:   N1N(CN(N=C1C(C)(C)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H22N4/c1-18(2,3)17-19-21(15-10-6-4-7-11-15)14-22(20-17)16-12-8-5-9-13-16/h4-13H,14H2,1-3H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.402 g/mol  logS: -3.51835  SlogP: 3.8349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113604  Sterimol/B1: 2.51467  Sterimol/B2: 3.26166  Sterimol/B3: 4.07242
  Sterimol/B4: 10.3928  Sterimol/L: 13.9472 
 
 Surface and Volume Properties
  Accessible surface: 552.337  Positive charged surface: 328.658  Negative charged surface: 223.679  Volume: 308.875
  Hydrophobic surface: 485.477  Hydrophilic surface: 66.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.