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PUBCHEM-ZINC04687301

 MMsINC code: MMs03156416
Type: Neutral
Formula: C25H23N3O2
SMILES:   O(C)c1ccccc1C(=O)N\N=C\c1c2c(n(c1)Cc1ccccc1C)cccc2
InChI:   InChI=1/C25H23N3O2/c1-18-9-3-4-10-19(18)16-28-17-20(21-11-5-7-13-23(21)28)15-26-27-25(29)22-12-6-8-14-24(22)30-2/h3-15,17H,16H2,1-2H3,(H,27,29)/b26-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -6.01426  SlogP: 5.03692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042918  Sterimol/B1: 2.42288  Sterimol/B2: 3.34585  Sterimol/B3: 4.84533
  Sterimol/B4: 8.95147  Sterimol/L: 18.7374 
 
 Surface and Volume Properties
  Accessible surface: 690.765  Positive charged surface: 416.002  Negative charged surface: 269.148  Volume: 395.625
  Hydrophobic surface: 601.074  Hydrophilic surface: 89.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.