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ENAMINE-ZINC06831944

 MMsINC code: MMs01701545
Type: Tautomer
Formula: C19H22N6
SMILES:   N1C(=NC(=NC1=N)CN(Cc1ccccc1)C)Nc1ccccc1C
InChI:   InChI=1/C19H22N6/c1-14-8-6-7-11-16(14)21-19-23-17(22-18(20)24-19)13-25(2)12-15-9-4-3-5-10-15/h3-11H,12-13H2,1-2H3,(H3,20,21,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.427 g/mol  logS: -4.62417  SlogP: 3.09779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558702  Sterimol/B1: 3.33346  Sterimol/B2: 4.56391  Sterimol/B3: 5.01119
  Sterimol/B4: 5.968  Sterimol/L: 17.9836 
 
 Surface and Volume Properties
  Accessible surface: 615.75  Positive charged surface: 409.499  Negative charged surface: 206.251  Volume: 334.25
  Hydrophobic surface: 479.985  Hydrophilic surface: 135.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs01701544
ENAMINE-ZINC06831944