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PUBCHEM-ZINC05160993

 MMsINC code: MMs03216488
Type: Neutral
Formula: C17H17N3O3
SMILES:   O(C)C1Nc2c(ccc(C)c2O)C(=O)N2C1CC(=C2)\C=C\C#N
InChI:   InChI=1/C17H17N3O3/c1-10-5-6-12-14(15(10)21)19-16(23-2)13-8-11(4-3-7-18)9-20(13)17(12)22/h3-6,9,13,16,19,21H,8H2,1-2H3/b4-3+/t13-,16+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.341 g/mol  logS: -2.38832  SlogP: 2.2768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966985  Sterimol/B1: 2.72695  Sterimol/B2: 4.56532  Sterimol/B3: 4.73571
  Sterimol/B4: 5.11293  Sterimol/L: 17.0762 
 
 Surface and Volume Properties
  Accessible surface: 544.906  Positive charged surface: 342.553  Negative charged surface: 202.353  Volume: 293.5
  Hydrophobic surface: 374.32  Hydrophilic surface: 170.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.