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IBS-ZINC05421616

 MMsINC code: MMs01945770
Type: Neutral
Formula: C25H23N3O3
SMILES:   o1nc(nc1CNC(=O)c1ccccc1CCc1ccccc1)-c1ccc(OC)cc1
InChI:   InChI=1/C25H23N3O3/c1-30-21-15-13-20(14-16-21)24-27-23(31-28-24)17-26-25(29)22-10-6-5-9-19(22)12-11-18-7-3-2-4-8-18/h2-10,13-16H,11-12,17H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -7.63944  SlogP: 4.72674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560004  Sterimol/B1: 2.08944  Sterimol/B2: 5.09549  Sterimol/B3: 6.69572
  Sterimol/B4: 7.54119  Sterimol/L: 21.7866 
 
 Surface and Volume Properties
  Accessible surface: 735.83  Positive charged surface: 441.388  Negative charged surface: 294.442  Volume: 400.875
  Hydrophobic surface: 649.107  Hydrophilic surface: 86.723
 
 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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Ions/Tautomers related molecules: no related molecules available.