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CHEMBLOCK-ZINC01426187

 MMsINC code: MMs00521073
Type: Neutral
Formula: C26H25N3O2
SMILES:   O=C(NC(c1ccccc1)c1ccccc1)C(NC(=O)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C26H25N3O2/c1-18(30)28-24(16-21-17-27-23-15-9-8-14-22(21)23)26(31)29-25(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-15,17,24-25,27H,16H2,1H3,(H,28,30)(H,29,31)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -5.59811  SlogP: 4.21637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161799  Sterimol/B1: 2.17882  Sterimol/B2: 3.81049  Sterimol/B3: 6.12833
  Sterimol/B4: 10.6294  Sterimol/L: 15.714 
 
 Surface and Volume Properties
  Accessible surface: 707.121  Positive charged surface: 402.669  Negative charged surface: 299.832  Volume: 413.75
  Hydrophobic surface: 614.334  Hydrophilic surface: 92.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.