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PUBCHEM-ZINC04678468

 MMsINC code: MMs03153822
Type: Neutral
Formula: C25H23N3O3
SMILES:   O1c2cc(ccc2OC1)-c1n(C)c(nc1)NCc1ccc(OCc2ccccc2)cc1
InChI:   InChI=1/C25H23N3O3/c1-28-22(20-9-12-23-24(13-20)31-17-30-23)15-27-25(28)26-14-18-7-10-21(11-8-18)29-16-19-5-3-2-4-6-19/h2-13,15H,14,16-17H2,1H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -6.21777  SlogP: 5.8989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019128  Sterimol/B1: 3.15441  Sterimol/B2: 3.91235  Sterimol/B3: 4.17792
  Sterimol/B4: 5.74067  Sterimol/L: 23.5849 
 
 Surface and Volume Properties
  Accessible surface: 727.712  Positive charged surface: 482.133  Negative charged surface: 245.579  Volume: 401.25
  Hydrophobic surface: 621.971  Hydrophilic surface: 105.741
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.