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ENAMINE-ZINC03427578

 MMsINC code: MMs01435490
Type: Neutral
Formula: C28H22N4O5
SMILES:   O=C1N(CCC(OCC(=O)Nc2n(nc(c2)-c2ccccc2)-c2ccccc2)=O)C(=O)c2c1
cccc2
InChI:   InChI=1/C28H22N4O5/c33-25(18-37-26(34)15-16-31-27(35)21-13-7-8-14-22(21)28(31)36)29-24-17-23(19-9-3-1-4-10-19)30-32(24)20-11-5-2-6-12-20/h1-14,17H,15-16,18H2,(H,29,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.507 g/mol  logS: -7.0816  SlogP: 3.7073  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0216313  Sterimol/B1: 2.51298  Sterimol/B2: 3.87899  Sterimol/B3: 4.11579
  Sterimol/B4: 12.7092  Sterimol/L: 21.9905 
 
 Surface and Volume Properties
  Accessible surface: 825.062  Positive charged surface: 439.873  Negative charged surface: 385.19  Volume: 455
  Hydrophobic surface: 658.317  Hydrophilic surface: 166.745
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.