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IBS-ZINC02396745

 MMsINC code: MMs01850517
Type: Neutral
Formula: C24H24N6O
SMILES:   O=C(NCC=C)c1c2nc3c(nc2n(\N=C\c2ccc(cc2)C(C)C)c1N)cccc3
InChI:   InChI=1/C24H24N6O/c1-4-13-26-24(31)20-21-23(29-19-8-6-5-7-18(19)28-21)30(22(20)25)27-14-16-9-11-17(12-10-16)15(2)3/h4-12,14-15H,1,13,25H2,2-3H3,(H,26,31)/b27-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.497 g/mol  logS: -6.73241  SlogP: 4.0881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471276  Sterimol/B1: 3.98388  Sterimol/B2: 4.01708  Sterimol/B3: 7.43944
  Sterimol/B4: 7.56159  Sterimol/L: 18.7707 
 
 Surface and Volume Properties
  Accessible surface: 758.618  Positive charged surface: 460.251  Negative charged surface: 298.367  Volume: 407.875
  Hydrophobic surface: 513.081  Hydrophilic surface: 245.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.