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PUBCHEM-ZINC05305184

 MMsINC code: MMs03235758
Type: Neutral
Formula: C23H21N3O2
SMILES:   O1C(C)(C)C1(n1nnc2c1cccc2)C(O)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H21N3O2/c1-21(2)23(28-21,26-20-16-10-9-15-19(20)24-25-26)22(27,17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-16,27H,1-2H3/t23-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=244.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.44 g/mol  logS: -5.38579  SlogP: 4.452  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.269067  Sterimol/B1: 2.88986  Sterimol/B2: 4.26811  Sterimol/B3: 5.79771
  Sterimol/B4: 7.43219  Sterimol/L: 14.1007 
 
 Surface and Volume Properties
  Accessible surface: 577.924  Positive charged surface: 310.924  Negative charged surface: 267  Volume: 353
  Hydrophobic surface: 508.925  Hydrophilic surface: 68.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.