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IBS-ZINC02379068

 MMsINC code: MMs01847755
Type: Neutral
Formula: C24H24N6O
SMILES:   O=C(NC1CCCC1)c1c2nc3c(nc2n(\N=C\c2cc(ccc2)C)c1N)cccc3
InChI:   InChI=1/C24H24N6O/c1-15-7-6-8-16(13-15)14-26-30-22(25)20(24(31)27-17-9-2-3-10-17)21-23(30)29-19-12-5-4-11-18(19)28-21/h4-8,11-14,17H,2-3,9-10,25H2,1H3,(H,27,31)/b26-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.497 g/mol  logS: -6.16166  SlogP: 4.02972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082034  Sterimol/B1: 2.39509  Sterimol/B2: 3.55723  Sterimol/B3: 6.24029
  Sterimol/B4: 10.3865  Sterimol/L: 18.2387 
 
 Surface and Volume Properties
  Accessible surface: 737.484  Positive charged surface: 463.863  Negative charged surface: 273.621  Volume: 402.25
  Hydrophobic surface: 600.456  Hydrophilic surface: 137.028
 
 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.