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IBS-ZINC04103802

 MMsINC code: MMs01880978
Type: Neutral
Formula: C18H16N2O4
SMILES:   o1c(ccc1C=C1C(=O)N(C)C(=O)N(C)C1=O)-c1ccc(cc1)C
InChI:   InChI=1/C18H16N2O4/c1-11-4-6-12(7-5-11)15-9-8-13(24-15)10-14-16(21)19(2)18(23)20(3)17(14)22/h4-10H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.336 g/mol  logS: -5.21979  SlogP: 2.68882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407676  Sterimol/B1: 2.51453  Sterimol/B2: 3.21262  Sterimol/B3: 4.32388
  Sterimol/B4: 7.30978  Sterimol/L: 16.8608 
 
 Surface and Volume Properties
  Accessible surface: 555.876  Positive charged surface: 362.586  Negative charged surface: 193.29  Volume: 304
  Hydrophobic surface: 466.51  Hydrophilic surface: 89.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.