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CHEMSTAR-ZINC04525198

 MMsINC code: MMs01114906
Type: Neutral
Formula: C19H21N3O4
SMILES:   O(CC)c1ccc(NC(=O)CCC(=O)N\N=C\c2cc(O)ccc2)cc1
InChI:   InChI=1/C19H21N3O4/c1-2-26-17-8-6-15(7-9-17)21-18(24)10-11-19(25)22-20-13-14-4-3-5-16(23)12-14/h3-9,12-13,23H,2,10-11H2,1H3,(H,21,24)(H,22,25)/b20-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.394 g/mol  logS: -3.54616  SlogP: 2.6599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00658651  Sterimol/B1: 2.62707  Sterimol/B2: 2.90874  Sterimol/B3: 3.01261
  Sterimol/B4: 4.84462  Sterimol/L: 24.6131 
 
 Surface and Volume Properties
  Accessible surface: 681.667  Positive charged surface: 444.538  Negative charged surface: 237.13  Volume: 341.125
  Hydrophobic surface: 475.189  Hydrophilic surface: 206.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.