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PUBCHEM-ZINC06248229

MMsINC code: MMs03637857

Type: Neutral
Formula: C23H19N3O
SMILES:   O=C(N(C(C)c1cccnc1)c1ccccc1)c1nc2c(cc1)cccc2
InChI:   InChI=1/C23H19N3O/c1-17(19-9-7-15-24-16-19)26(20-10-3-2-4-11-20)23(27)22-14-13-18-8-5-6-12-21(18)25-22/h2-17H,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=153.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.425 g/mol  logS: -4.82731  SlogP: 5.1333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15166  Sterimol/B1: 2.26855  Sterimol/B2: 4.95668  Sterimol/B3: 5.81859
  Sterimol/B4: 6.61287  Sterimol/L: 15.4926 
 
 Surface and Volume Properties
  Accessible surface: 569.021  Positive charged surface: 348.207  Negative charged surface: 216.173  Volume: 347.875
  Hydrophobic surface: 498.858  Hydrophilic surface: 70.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.