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SPECS-ZINC04667880

 MMsINC code: MMs03943246
Type: Neutral
Formula: C18H18N2O2
SMILES:   o1nc(c2c1c(ccc2)C)CC(=O)Nc1c(cccc1C)C
InChI:   InChI=1/C18H18N2O2/c1-11-6-4-7-12(2)17(11)19-16(21)10-15-14-9-5-8-13(3)18(14)22-20-15/h4-9H,10H2,1-3H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.354 g/mol  logS: -4.5437  SlogP: 3.93423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10429  Sterimol/B1: 2.371  Sterimol/B2: 4.04611  Sterimol/B3: 4.16453
  Sterimol/B4: 7.13073  Sterimol/L: 15.4149 
 
 Surface and Volume Properties
  Accessible surface: 540.317  Positive charged surface: 317.429  Negative charged surface: 219.866  Volume: 291.75
  Hydrophobic surface: 491.796  Hydrophilic surface: 48.521
 
 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.