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PUBCHEM-ZINC04258760

 MMsINC code: MMs03107971
Type: Neutral
Formula: C20H17N3O3
SMILES:   Oc1cc(ccc1)\C=N\NC(=O)CNC(=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C20H17N3O3/c24-16-8-3-5-14(11-16)12-22-23-19(25)13-21-20(26)18-10-4-7-15-6-1-2-9-17(15)18/h1-12,24H,13H2,(H,21,26)(H,23,25)/b22-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.374 g/mol  logS: -5.22665  SlogP: 2.4255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00198697  Sterimol/B1: 2.12167  Sterimol/B2: 2.63453  Sterimol/B3: 3.46176
  Sterimol/B4: 6.13959  Sterimol/L: 21.4287 
 
 Surface and Volume Properties
  Accessible surface: 636.205  Positive charged surface: 361.237  Negative charged surface: 263.897  Volume: 326.375
  Hydrophobic surface: 462.168  Hydrophilic surface: 174.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.