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IBS-ZINC01790855

 MMsINC code: MMs01775084
Type: Neutral
Formula: C24H24N6O2
SMILES:   Oc1ccccc1\C=N\n1c2nc3c(nc2c(C(=O)NC2CCCCC2)c1N)cccc3
InChI:   InChI=1/C24H24N6O2/c25-22-20(24(32)27-16-9-2-1-3-10-16)21-23(29-18-12-6-5-11-17(18)28-21)30(22)26-14-15-8-4-7-13-19(15)31/h4-8,11-14,16,31H,1-3,9-10,25H2,(H,27,32)/b26-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.496 g/mol  logS: -5.84101  SlogP: 3.817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571341  Sterimol/B1: 2.10679  Sterimol/B2: 2.40571  Sterimol/B3: 5.50249
  Sterimol/B4: 11.0872  Sterimol/L: 19.2443 
 
 Surface and Volume Properties
  Accessible surface: 740.401  Positive charged surface: 477.502  Negative charged surface: 262.899  Volume: 406.5
  Hydrophobic surface: 569.543  Hydrophilic surface: 170.858
 
 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.