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ALFAAESAR-ZINC05225829

 MMsINC code: MMs00025509
Type: Neutral
Formula: C26H22N2O4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C26H22N2O4/c29-25(30)24(13-16-14-27-23-12-6-5-7-17(16)23)28-26(31)32-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,14,22,24,27H,13,15H2,(H,28,31)(H,29,30)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.472 g/mol  logS: -6.20775  SlogP: 4.70227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110162  Sterimol/B1: 2.36147  Sterimol/B2: 4.93329  Sterimol/B3: 6.43302
  Sterimol/B4: 7.72044  Sterimol/L: 16.8369 
 
 Surface and Volume Properties
  Accessible surface: 700.733  Positive charged surface: 388.66  Negative charged surface: 298.846  Volume: 405.25
  Hydrophobic surface: 542.402  Hydrophilic surface: 158.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs00025510
ALFAAESAR-ZINC05225829