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NCID-ZINC01749088

 MMsINC code: MMs02361624
Type: Neutral
Formula: C19H24N6O2
SMILES:   O(CCOc1cc(N2C(N=C(N=C2N)N)(C)C)ccc1)c1ccccc1N
InChI:   InChI=1/C19H24N6O2/c1-19(2)24-17(21)23-18(22)25(19)13-6-5-7-14(12-13)26-10-11-27-16-9-4-3-8-15(16)20/h3-9,12H,10-11,20H2,1-2H3,(H4,21,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.441 g/mol  logS: -4.42745  SlogP: 1.9121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928197  Sterimol/B1: 2.37667  Sterimol/B2: 4.61508  Sterimol/B3: 6.4458
  Sterimol/B4: 6.52926  Sterimol/L: 17.7607 
 
 Surface and Volume Properties
  Accessible surface: 657.659  Positive charged surface: 459.437  Negative charged surface: 198.222  Volume: 355
  Hydrophobic surface: 404.557  Hydrophilic surface: 253.102
 
 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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Ions/Tautomers related molecules: no related molecules available.