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IFLAB-ZINC04497279

 MMsINC code: MMs02055140
Type: Neutral
Formula: C22H21N3O4
SMILES:   O(CC)c1ccc(N2CC(NC(=O)C(=O)c3c4c([nH]c3)cccc4)CC2=O)cc1
InChI:   InChI=1/C22H21N3O4/c1-2-29-16-9-7-15(8-10-16)25-13-14(11-20(25)26)24-22(28)21(27)18-12-23-19-6-4-3-5-17(18)19/h3-10,12,14,23H,2,11,13H2,1H3,(H,24,28)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.427 g/mol  logS: -4.45105  SlogP: 2.671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033217  Sterimol/B1: 3.48537  Sterimol/B2: 3.98479  Sterimol/B3: 4.16335
  Sterimol/B4: 7.41752  Sterimol/L: 21.5251 
 
 Surface and Volume Properties
  Accessible surface: 675.647  Positive charged surface: 403.258  Negative charged surface: 267.376  Volume: 367.625
  Hydrophobic surface: 498.997  Hydrophilic surface: 176.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.