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ASINEX-ZINC00639817

 MMsINC code: MMs00144594
Type: Neutral
Formula: C19H19N3O4
SMILES:   O=C1Nc2cc(C)c(cc2NC1CC(=O)Nc1cc(ccc1)C(O)=O)C
InChI:   InChI=1/C19H19N3O4/c1-10-6-14-15(7-11(10)2)22-18(24)16(21-14)9-17(23)20-13-5-3-4-12(8-13)19(25)26/h3-8,16,21H,9H2,1-2H3,(H,20,23)(H,22,24)(H,25,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.378 g/mol  logS: -4.32786  SlogP: 2.76304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878714  Sterimol/B1: 2.03178  Sterimol/B2: 2.87314  Sterimol/B3: 5.08202
  Sterimol/B4: 8.93276  Sterimol/L: 17.1969 
 
 Surface and Volume Properties
  Accessible surface: 606.535  Positive charged surface: 366.272  Negative charged surface: 240.263  Volume: 326
  Hydrophobic surface: 391.658  Hydrophilic surface: 214.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00144595
ASINEX-ZINC00639817