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CHEMBRIDGE-ZINC01208685

 MMsINC code: MMs00688101
Type: Neutral
Formula: C23H19N3O3
SMILES:   O(C)c1ccc(cc1)-c1nnc(Nc2ccc(cc2)C(OC)=O)c2c1cccc2
InChI:   InChI=1/C23H19N3O3/c1-28-18-13-9-15(10-14-18)21-19-5-3-4-6-20(19)22(26-25-21)24-17-11-7-16(8-12-17)23(27)29-2/h3-14H,1-2H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=153.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.423 g/mol  logS: -6.75631  SlogP: 4.8356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214839  Sterimol/B1: 2.5355  Sterimol/B2: 2.99642  Sterimol/B3: 3.52128
  Sterimol/B4: 9.20177  Sterimol/L: 20.0891 
 
 Surface and Volume Properties
  Accessible surface: 664.281  Positive charged surface: 413.791  Negative charged surface: 238.086  Volume: 364.875
  Hydrophobic surface: 570.612  Hydrophilic surface: 93.669
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.