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IFLAB-ZINC04163289

 MMsINC code: MMs02023371
Type: Neutral
Formula: C22H19N3O4
SMILES:   O(C(=O)C(NC(=O)C(=O)c1c2c([nH]c1)cccc2)Cc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C22H19N3O4/c1-29-22(28)19(10-13-11-23-17-8-4-2-6-14(13)17)25-21(27)20(26)16-12-24-18-9-5-3-7-15(16)18/h2-9,11-12,19,23-24H,10H2,1H3,(H,25,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.411 g/mol  logS: -4.6797  SlogP: 2.73237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117987  Sterimol/B1: 2.11139  Sterimol/B2: 2.99441  Sterimol/B3: 4.65086
  Sterimol/B4: 11.6125  Sterimol/L: 15.4589 
 
 Surface and Volume Properties
  Accessible surface: 646.604  Positive charged surface: 388.089  Negative charged surface: 250.321  Volume: 362.375
  Hydrophobic surface: 481.133  Hydrophilic surface: 165.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.