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ANALYTICONDISCOVERY-ZINC08295679

 MMsINC code: MMs00039193
Type: Neutral
Formula: C25H22N4O5
SMILES:   o1cccc1-c1nc(ncc1)NC1C2OCC(OC(=O)Nc3c4c(ccc3)cccc4)C2OC1
InChI:   InChI=1/C25H22N4O5/c30-25(29-17-8-3-6-15-5-1-2-7-16(15)17)34-21-14-33-22-19(13-32-23(21)22)28-24-26-11-10-18(27-24)20-9-4-12-31-20/h1-12,19,21-23H,13-14H2,(H,29,30)(H,26,27,28)/t19-,21+,22+,23+/m0/s1

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Potential Energy
Epot(MMFF94)=106.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.474 g/mol  logS: -7.18266  SlogP: 4.0852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209517  Sterimol/B1: 2.8689  Sterimol/B2: 2.91524  Sterimol/B3: 4.32695
  Sterimol/B4: 7.39276  Sterimol/L: 24.4432 
 
 Surface and Volume Properties
  Accessible surface: 753.833  Positive charged surface: 482.097  Negative charged surface: 261.379  Volume: 419
  Hydrophobic surface: 634.724  Hydrophilic surface: 119.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.