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IBS-ZINC02207370

 MMsINC code: MMs01802926
Type: Neutral
Formula: C22H18N6O
SMILES:   O=C1N2C(=NC(N3CCN(CC3)c3ccccc3)=C1C=C(C#N)C#N)C=CC=C2
InChI:   InChI=1/C22H18N6O/c23-15-17(16-24)14-19-21(25-20-8-4-5-9-28(20)22(19)29)27-12-10-26(11-13-27)18-6-2-1-3-7-18/h1-9,14H,10-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.427 g/mol  logS: -4.89082  SlogP: 2.31797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633375  Sterimol/B1: 3.68066  Sterimol/B2: 4.64825  Sterimol/B3: 5.02303
  Sterimol/B4: 8.6176  Sterimol/L: 17.1968 
 
 Surface and Volume Properties
  Accessible surface: 626.607  Positive charged surface: 354.457  Negative charged surface: 272.15  Volume: 361.875
  Hydrophobic surface: 433.409  Hydrophilic surface: 193.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.