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PUBCHEM-ZINC05488772

 MMsINC code: MMs03284139
Type: Tautomer
Formula: C24H22N6O
SMILES:   O=C1N(c2c(cccc2)C12C1C(=CCN(C1)CC)C(C#N)(C#N)C(=N)C2C#N)CC=C
InChI:   InChI=1/C24H22N6O/c1-3-10-30-20-8-6-5-7-17(20)24(22(30)31)18(12-25)21(28)23(14-26,15-27)16-9-11-29(4-2)13-19(16)24/h3,5-9,18-19,28H,1,4,10-11,13H2,2H3/b28-21-/t18-,19-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.481 g/mol  logS: -3.75661  SlogP: 2.54182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.430237  Sterimol/B1: 2.41342  Sterimol/B2: 5.76742  Sterimol/B3: 5.77246
  Sterimol/B4: 10.2882  Sterimol/L: 13.9187 
 
 Surface and Volume Properties
  Accessible surface: 611.89  Positive charged surface: 335.907  Negative charged surface: 275.984  Volume: 395.375
  Hydrophobic surface: 319.261  Hydrophilic surface: 292.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03284138
PUBCHEM-ZINC05488772