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PUBCHEM-ZINC02314566

 MMsINC code: MMs02885151
Type: Neutral
Formula: C24H22N4O5
SMILES:   O=C\1N(c2ccccc2)C(=O)NC(=O)/C/1=C/c1c2c(n(c1)CC(=O)NCCOC)ccc
c2
InChI:   InChI=1/C24H22N4O5/c1-33-12-11-25-21(29)15-27-14-16(18-9-5-6-10-20(18)27)13-19-22(30)26-24(32)28(23(19)31)17-7-3-2-4-8-17/h2-10,13-14H,11-12,15H2,1H3,(H,25,29)(H,26,30,32)/b19-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.463 g/mol  logS: -5.02809  SlogP: 2.3367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125107  Sterimol/B1: 4.18312  Sterimol/B2: 4.32041  Sterimol/B3: 5.15415
  Sterimol/B4: 9.62738  Sterimol/L: 17.9681 
 
 Surface and Volume Properties
  Accessible surface: 743.481  Positive charged surface: 481.465  Negative charged surface: 257.698  Volume: 410.875
  Hydrophobic surface: 570.305  Hydrophilic surface: 173.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.