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PUBCHEM-ZINC06885948

 MMsINC code: MMs03890345
Type: Neutral
Formula: C24H22N4O3
SMILES:   O1CCN(CC1COc1ncnc2c1cccc2)C(=O)\C=C\c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H22N4O3/c29-23(10-9-17-13-25-21-7-3-1-5-19(17)21)28-11-12-30-18(14-28)15-31-24-20-6-2-4-8-22(20)26-16-27-24/h1-10,13,16,18,25H,11-12,14-15H2/b10-9+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -5.41774  SlogP: 3.4307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448389  Sterimol/B1: 2.12448  Sterimol/B2: 3.64292  Sterimol/B3: 5.83817
  Sterimol/B4: 6.34906  Sterimol/L: 22.9072 
 
 Surface and Volume Properties
  Accessible surface: 715.775  Positive charged surface: 445.222  Negative charged surface: 259.874  Volume: 393
  Hydrophobic surface: 557.684  Hydrophilic surface: 158.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.