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PUBCHEM-ZINC05416208

 MMsINC code: MMs03262028
Type: Neutral
Formula: C23H21N3O
SMILES:   OC(C(n1nnc2c1cccc2)\C=C\c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C23H21N3O/c1-17-11-14-19(15-12-17)23(27)22(16-13-18-7-3-2-4-8-18)26-21-10-6-5-9-20(21)24-25-26/h2-16,22-23,27H,1H3/b16-13+/t22-,23+/m1/s1

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Potential Energy
Epot(MMFF94)=101.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.441 g/mol  logS: -5.36367  SlogP: 4.91882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124719  Sterimol/B1: 2.87215  Sterimol/B2: 3.75168  Sterimol/B3: 4.40306
  Sterimol/B4: 8.10345  Sterimol/L: 17.3363 
 
 Surface and Volume Properties
  Accessible surface: 637.905  Positive charged surface: 339.285  Negative charged surface: 298.619  Volume: 360.5
  Hydrophobic surface: 557.44  Hydrophilic surface: 80.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.