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ANALYTICONDISCOVERY-ZINC08297916

 MMsINC code: MMs00040030
Type: Neutral
Formula: C26H24N4O4
SMILES:   Oc1ccc(cc1)\C=C\c1cc2c(NC(=O)C3N(CC(NC(=O)c4n(ccc4)C)C3)C2=O
)cc1
InChI:   InChI=1/C26H24N4O4/c1-29-12-2-3-22(29)24(32)27-18-14-23-25(33)28-21-11-8-17(13-20(21)26(34)30(23)15-18)5-4-16-6-9-19(31)10-7-16/h2-13,18,23,31H,14-15H2,1H3,(H,27,32)(H,28,33)/b5-4+/t18-,23-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.502 g/mol  logS: -5.06941  SlogP: 3.2255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125074  Sterimol/B1: 2.11352  Sterimol/B2: 3.24506  Sterimol/B3: 3.8533
  Sterimol/B4: 8.90906  Sterimol/L: 23.7579 
 
 Surface and Volume Properties
  Accessible surface: 750.095  Positive charged surface: 448.271  Negative charged surface: 301.825  Volume: 426.75
  Hydrophobic surface: 547.656  Hydrophilic surface: 202.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.