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ASINEX-ZINC00867942

 MMsINC code: MMs00200442
Type: Neutral
Formula: C24H24N6O
SMILES:   O=C(N\N=C\c1c(n(nc1C)-c1ccccc1)C)c1[nH]nc(c1)-c1ccc(cc1)CC
InChI:   InChI=1/C24H24N6O/c1-4-18-10-12-19(13-11-18)22-14-23(27-26-22)24(31)28-25-15-21-16(2)29-30(17(21)3)20-8-6-5-7-9-20/h5-15H,4H2,1-3H3,(H,26,27)(H,28,31)/b25-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.497 g/mol  logS: -6.29212  SlogP: 4.20551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00865014  Sterimol/B1: 2.12082  Sterimol/B2: 3.77142  Sterimol/B3: 4.33145
  Sterimol/B4: 4.55603  Sterimol/L: 25.9412 
 
 Surface and Volume Properties
  Accessible surface: 745.744  Positive charged surface: 434.382  Negative charged surface: 311.362  Volume: 408.5
  Hydrophobic surface: 572.838  Hydrophilic surface: 172.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.