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IBS-ZINC02370478

 MMsINC code: MMs01845725
Type: Neutral
Formula: C24H26N6O
SMILES:   O=C(NCCC(C)C)c1c2nc3c(nc2n(\N=C\c2cc(ccc2)C)c1N)cccc3
InChI:   InChI=1/C24H26N6O/c1-15(2)11-12-26-24(31)20-21-23(29-19-10-5-4-9-18(19)28-21)30(22(20)25)27-14-17-8-6-7-16(3)13-17/h4-10,13-15H,11-12,25H2,1-3H3,(H,26,31)/b27-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.513 g/mol  logS: -6.76516  SlogP: 4.13322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773723  Sterimol/B1: 2.40048  Sterimol/B2: 2.54081  Sterimol/B3: 6.26876
  Sterimol/B4: 12.0186  Sterimol/L: 19.1734 
 
 Surface and Volume Properties
  Accessible surface: 763.431  Positive charged surface: 477.892  Negative charged surface: 285.539  Volume: 413
  Hydrophobic surface: 577.064  Hydrophilic surface: 186.367
 
 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.