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PUBCHEM-ZINC00345837

 MMsINC code: MMs02660231
Type: Neutral
Formula: C17H20N4O3
SMILES:   OCC\C(=C(\O)/NNc1ccccc1)\C(=O)NNc1ccccc1
InChI:   InChI=1/C17H20N4O3/c22-12-11-15(16(23)20-18-13-7-3-1-4-8-13)17(24)21-19-14-9-5-2-6-10-14/h1-10,18-20,22-23H,11-12H2,(H,21,24)/b16-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.372 g/mol  logS: -2.31561  SlogP: 1.8984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202375  Sterimol/B1: 2.62986  Sterimol/B2: 2.99342  Sterimol/B3: 3.15037
  Sterimol/B4: 8.45249  Sterimol/L: 18.23 
 
 Surface and Volume Properties
  Accessible surface: 600.113  Positive charged surface: 359.797  Negative charged surface: 240.316  Volume: 313.625
  Hydrophobic surface: 447.105  Hydrophilic surface: 153.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02660233
PUBCHEM-ZINC00345837


MMs02660232
PUBCHEM-ZINC00345837