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IBS-ZINC02194396

 MMsINC code: MMs01798357
Type: Neutral
Formula: C22H24N6O4
SMILES:   O(CC(O)Cn1c2c(nc1NCc1cccnc1)N(C)C(=O)NC2=O)c1cc(ccc1)C
InChI:   InChI=1/C22H24N6O4/c1-14-5-3-7-17(9-14)32-13-16(29)12-28-18-19(27(2)22(31)26-20(18)30)25-21(28)24-11-15-6-4-8-23-10-15/h3-10,16,29H,11-13H2,1-2H3,(H,24,25)(H,26,30,31)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.472 g/mol  logS: -3.81838  SlogP: 2.47092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780528  Sterimol/B1: 2.42964  Sterimol/B2: 5.86605  Sterimol/B3: 6.93962
  Sterimol/B4: 8.87953  Sterimol/L: 17.7419 
 
 Surface and Volume Properties
  Accessible surface: 735.214  Positive charged surface: 509.481  Negative charged surface: 225.733  Volume: 403.125
  Hydrophobic surface: 544.762  Hydrophilic surface: 190.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.