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ENAMINE-ZINC05266628

 MMsINC code: MMs01605383
Type: Tautomer
Formula: C25H23N3O3
SMILES:   O1CCOc2c1cc1n(CC(=O)NC(c3ccccc3)c3ccccc3)c(nc1c2)C
InChI:   InChI=1/C25H23N3O3/c1-17-26-20-14-22-23(31-13-12-30-22)15-21(20)28(17)16-24(29)27-25(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,14-15,25H,12-13,16H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -5.64885  SlogP: 4.38362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997846  Sterimol/B1: 2.41617  Sterimol/B2: 3.1858  Sterimol/B3: 5.94569
  Sterimol/B4: 9.89937  Sterimol/L: 16.6258 
 
 Surface and Volume Properties
  Accessible surface: 706.25  Positive charged surface: 442.92  Negative charged surface: 263.33  Volume: 398.25
  Hydrophobic surface: 635.571  Hydrophilic surface: 70.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01605382
ENAMINE-ZINC05266628