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IBS-ZINC02351957

 MMsINC code: MMs01840638
Type: Neutral
Formula: C24H24N6O
SMILES:   O=C(NC1CCCC1)c1c2nc3c(nc2n(\N=C\c2ccc(cc2)C)c1N)cccc3
InChI:   InChI=1/C24H24N6O/c1-15-10-12-16(13-11-15)14-26-30-22(25)20(24(31)27-17-6-2-3-7-17)21-23(30)29-19-9-5-4-8-18(19)28-21/h4-5,8-14,17H,2-3,6-7,25H2,1H3,(H,27,31)/b26-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.398 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: 0.0574496  Sterimol/B1: 3.53312  Sterimol/B2: 3.99006  Sterimol/B3: 4.49636
  Sterimol/B4: 9.9846  Sterimol/L: 19.2372 
 
 Surface and Volume Properties
  Accessible surface: 738.31  Positive charged surface: 464.299  Negative charged surface: 274.011  Volume: 402.625
  Hydrophobic surface: 600.596  Hydrophilic surface: 137.714
 
 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.