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NANOSIN-ZINC04718408

MMsINC code: MMs02209587

Type: Neutral
Formula: C18H16N2O2
SMILES:   O=C1N(CC=C)C(=O)c2c3c1ccc(NCC=C)c3ccc2
InChI:   InChI=1/C18H16N2O2/c1-3-10-19-15-9-8-14-16-12(15)6-5-7-13(16)17(21)20(11-4-2)18(14)22/h3-9,19H,1-2,10-11H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.1337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.338 g/mol  logS: -4.60153  SlogP: 3.2197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030256  Sterimol/B1: 2.42386  Sterimol/B2: 3.48733  Sterimol/B3: 3.69917
  Sterimol/B4: 6.54178  Sterimol/L: 16.9951 
 
 Surface and Volume Properties
  Accessible surface: 529.826  Positive charged surface: 295.404  Negative charged surface: 224.611  Volume: 287
  Hydrophobic surface: 347.778  Hydrophilic surface: 182.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.