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ENAMINE-ZINC03429099

 MMsINC code: MMs01436379
Type: Neutral
Formula: C25H23N5O3
SMILES:   O1CCOc2c1cc(NC(=O)CN(CC)c1nc(nc3c1cccc3)-c1cccnc1)cc2
InChI:   InChI=1/C25H23N5O3/c1-2-30(16-23(31)27-18-9-10-21-22(14-18)33-13-12-32-21)25-19-7-3-4-8-20(19)28-24(29-25)17-6-5-11-26-15-17/h3-11,14-15H,2,12-13,16H2,1H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.491 g/mol  logS: -6.37385  SlogP: 3.928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597466  Sterimol/B1: 2.50995  Sterimol/B2: 5.90761  Sterimol/B3: 6.08044
  Sterimol/B4: 6.62218  Sterimol/L: 20.7273 
 
 Surface and Volume Properties
  Accessible surface: 725.204  Positive charged surface: 502.924  Negative charged surface: 215.276  Volume: 415.375
  Hydrophobic surface: 608.94  Hydrophilic surface: 116.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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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Ions/Tautomers related molecules: no related molecules available.