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VITASM-ZINC04674093

 MMsINC code: MMs03954895
Type: Neutral
Formula: C22H22N6O
SMILES:   O=C(N\N=C/c1c(n(nc1C)-c1ccccc1)C)CCn1c2c(nc1)cccc2
InChI:   InChI=1/C22H22N6O/c1-16-19(17(2)28(26-16)18-8-4-3-5-9-18)14-24-25-22(29)12-13-27-15-23-20-10-6-7-11-21(20)27/h3-11,14-15H,12-13H2,1-2H3,(H,25,29)/b24-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.459 g/mol  logS: -4.54091  SlogP: 3.64564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108077  Sterimol/B1: 2.37537  Sterimol/B2: 2.39214  Sterimol/B3: 5.99769
  Sterimol/B4: 8.13456  Sterimol/L: 17.2079 
 
 Surface and Volume Properties
  Accessible surface: 686.674  Positive charged surface: 406.377  Negative charged surface: 280.297  Volume: 380
  Hydrophobic surface: 568.733  Hydrophilic surface: 117.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.