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ASINEX-ZINC00825150

 MMsINC code: MMs00182583
Type: Neutral
Formula: C26H22N2O5
SMILES:   Oc1cc(ccc1)\C=N\c1ccc(cc1)CC(N1C(=O)c2c(cccc2)C1=O)C(OCC)=O
InChI:   InChI=1/C26H22N2O5/c1-2-33-26(32)23(28-24(30)21-8-3-4-9-22(21)25(28)31)15-17-10-12-19(13-11-17)27-16-18-6-5-7-20(29)14-18/h3-14,16,23,29H,2,15H2,1H3/b27-16+/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=88.9261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.471 g/mol  logS: -6.06227  SlogP: 3.91317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643743  Sterimol/B1: 2.04275  Sterimol/B2: 3.53738  Sterimol/B3: 4.27432
  Sterimol/B4: 11.2739  Sterimol/L: 20.2818 
 
 Surface and Volume Properties
  Accessible surface: 746.426  Positive charged surface: 438.836  Negative charged surface: 307.589  Volume: 417.625
  Hydrophobic surface: 575.35  Hydrophilic surface: 171.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.