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NANOSIN-ZINC00389955

 MMsINC code: MMs02192333
Type: Neutral
Formula: C18H16N2O2
SMILES:   Oc1n(nc(C)c1C(=O)c1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C18H16N2O2/c1-12-8-10-14(11-9-12)17(21)16-13(2)19-20(18(16)22)15-6-4-3-5-7-15/h3-11,22H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.338 g/mol  logS: -4.34822  SlogP: 3.42574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834145  Sterimol/B1: 2.56096  Sterimol/B2: 3.04439  Sterimol/B3: 5.01326
  Sterimol/B4: 6.97461  Sterimol/L: 16.3882 
 
 Surface and Volume Properties
  Accessible surface: 546.413  Positive charged surface: 295.353  Negative charged surface: 251.06  Volume: 288.75
  Hydrophobic surface: 469.355  Hydrophilic surface: 77.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.