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PUBCHEM-ZINC00641046

 MMsINC code: MMs02718304
Type: Neutral
Formula: C23H18N6O2
SMILES:   O=C(Nc1cc(NC(=O)Nc2ccccc2C#N)ccc1C)Nc1ccccc1C#N
InChI:   InChI=1/C23H18N6O2/c1-15-10-11-18(26-22(30)27-19-8-4-2-6-16(19)13-24)12-21(15)29-23(31)28-20-9-5-3-7-17(20)14-25/h2-12H,1H3,(H2,26,27,30)(H2,28,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.437 g/mol  logS: -5.98155  SlogP: 5.02639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208722  Sterimol/B1: 2.16194  Sterimol/B2: 2.85186  Sterimol/B3: 3.38071
  Sterimol/B4: 10.4785  Sterimol/L: 20.0271 
 
 Surface and Volume Properties
  Accessible surface: 700.077  Positive charged surface: 380.147  Negative charged surface: 319.93  Volume: 384.125
  Hydrophobic surface: 460.343  Hydrophilic surface: 239.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.