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ANALYTICONDISCOVERY-ZINC04236480

 MMsINC code: MMs00032330
Type: Neutral
Formula: C26H25N3O4
SMILES:   O1C2C(OCC2OC(=O)Nc2c3c(ccc2)cccc3)C(NCc2c3c([nH]c2)cccc3)C1
InChI:   InChI=1/C26H25N3O4/c30-26(29-21-11-5-7-16-6-1-2-8-18(16)21)33-23-15-32-24-22(14-31-25(23)24)28-13-17-12-27-20-10-4-3-9-19(17)20/h1-12,22-25,27-28H,13-15H2,(H,29,30)/t22-,23+,24+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.503 g/mol  logS: -5.94937  SlogP: 4.4606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263661  Sterimol/B1: 2.79154  Sterimol/B2: 3.26688  Sterimol/B3: 3.95877
  Sterimol/B4: 7.56607  Sterimol/L: 22.8207 
 
 Surface and Volume Properties
  Accessible surface: 745.722  Positive charged surface: 469.498  Negative charged surface: 260.84  Volume: 418.875
  Hydrophobic surface: 609.847  Hydrophilic surface: 135.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs00032331
ANALYTICONDISCOVERY-ZINC04236480