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PUBCHEM-ZINC06565888

 MMsINC code: MMs03801087
Type: Neutral
Formula: C18H16N2O
SMILES:   O=C1c2c([nH]nc2Cc2c3c(ccc2)cccc3)CCC1
InChI:   InChI=1/C18H16N2O/c21-17-10-4-9-15-18(17)16(20-19-15)11-13-7-3-6-12-5-1-2-8-14(12)13/h1-3,5-8H,4,9-11H2,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.339 g/mol  logS: -4.38004  SlogP: 3.67264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114258  Sterimol/B1: 2.72038  Sterimol/B2: 3.302  Sterimol/B3: 4.56943
  Sterimol/B4: 6.43062  Sterimol/L: 13.6915 
 
 Surface and Volume Properties
  Accessible surface: 493.767  Positive charged surface: 309.625  Negative charged surface: 174.203  Volume: 273.125
  Hydrophobic surface: 415.399  Hydrophilic surface: 78.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.