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AURORAFEINCHEMIE-ZINC05530167

 MMsINC code: MMs00476086
Type: Neutral
Formula: C18H23NO2
SMILES:   Oc1cc2CCC3C4CC\C(=N/O)\C4(CCC3c2cc1)C
InChI:   InChI=1/C18H23NO2/c1-18-9-8-14-13-5-3-12(20)10-11(13)2-4-15(14)16(18)6-7-17(18)19-21/h3,5,10,14-16,20-21H,2,4,6-9H2,1H3/b19-17+/t14-,15+,16+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.387 g/mol  logS: -3.9278  SlogP: 4.07847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974326  Sterimol/B1: 2.21333  Sterimol/B2: 3.77444  Sterimol/B3: 4.30018
  Sterimol/B4: 5.00976  Sterimol/L: 15.6056 
 
 Surface and Volume Properties
  Accessible surface: 497.777  Positive charged surface: 343.018  Negative charged surface: 154.759  Volume: 282.75
  Hydrophobic surface: 359.156  Hydrophilic surface: 138.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.