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CHEMBLOCK-ZINC01424450

 MMsINC code: MMs00520204
Type: Neutral
Formula: C21H19N3O4
SMILES:   O=C1N(CC=2N(C)C(=O)NC(C1=2)c1ccccc1)c1ccc(cc1)CC(O)=O
InChI:   InChI=1/C21H19N3O4/c1-23-16-12-24(15-9-7-13(8-10-15)11-17(25)26)20(27)18(16)19(22-21(23)28)14-5-3-2-4-6-14/h2-10,19H,11-12H2,1H3,(H,22,28)(H,25,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.4 g/mol  logS: -4.06619  SlogP: 2.40617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769165  Sterimol/B1: 2.13825  Sterimol/B2: 3.66947  Sterimol/B3: 4.21671
  Sterimol/B4: 9.96144  Sterimol/L: 16.2291 
 
 Surface and Volume Properties
  Accessible surface: 617.176  Positive charged surface: 389.755  Negative charged surface: 227.422  Volume: 348.375
  Hydrophobic surface: 437.322  Hydrophilic surface: 179.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00520205
CHEMBLOCK-ZINC01424450