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SIAL-ZINC05396485

 MMsINC code: MMs03931284
Type: Neutral
Formula: C23H24N6O3
SMILES:   O(C)c1ccc(cc1)\C=N/Nc1nc2N(C)C(=O)N(C)C(=O)c2n1CCc1ccccc1
InChI:   InChI=1/C23H24N6O3/c1-27-20-19(21(30)28(2)23(27)31)29(14-13-16-7-5-4-6-8-16)22(25-20)26-24-15-17-9-11-18(32-3)12-10-17/h4-12,15H,13-14H2,1-3H3,(H,25,26)/b24-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.484 g/mol  logS: -4.79185  SlogP: 3.48857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235701  Sterimol/B1: 2.55131  Sterimol/B2: 2.96953  Sterimol/B3: 3.34035
  Sterimol/B4: 10.7985  Sterimol/L: 17.8351 
 
 Surface and Volume Properties
  Accessible surface: 683.624  Positive charged surface: 480.412  Negative charged surface: 203.212  Volume: 410.25
  Hydrophobic surface: 546.089  Hydrophilic surface: 137.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.