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IFLAB-ZINC01518386

 MMsINC code: MMs01985093
Type: Neutral
Formula: C18H15NO
SMILES:   O=C(C)c1c(c2c(nc1C)cccc2)-c1ccccc1
InChI:   InChI=1/C18H15NO/c1-12-17(13(2)20)18(14-8-4-3-5-9-14)15-10-6-7-11-16(15)19-12/h3-11H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.324 g/mol  logS: -5.02546  SlogP: 4.41282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140225  Sterimol/B1: 2.09264  Sterimol/B2: 3.4136  Sterimol/B3: 3.5646
  Sterimol/B4: 8.94805  Sterimol/L: 12.5014 
 
 Surface and Volume Properties
  Accessible surface: 485.356  Positive charged surface: 274.251  Negative charged surface: 205.545  Volume: 268.125
  Hydrophobic surface: 442.909  Hydrophilic surface: 42.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.