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IBS-ZINC01881832

 MMsINC code: MMs01779660
Type: Neutral
Formula: C23H27NO
SMILES:   Oc1ccc2c(cccc2)c1\C=N\CC12CC3CC(C1)CC(CC2)C3
InChI:   InChI=1/C23H27NO/c25-22-6-5-19-3-1-2-4-20(19)21(22)14-24-15-23-8-7-16-9-17(12-23)11-18(10-16)13-23/h1-6,14,16-18,25H,7-13,15H2/b24-14+/t16-,17+,18-,23-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.475 g/mol  logS: -7.23463  SlogP: 5.5708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976456  Sterimol/B1: 3.22589  Sterimol/B2: 3.61386  Sterimol/B3: 4.44285
  Sterimol/B4: 6.63217  Sterimol/L: 15.8852 
 
 Surface and Volume Properties
  Accessible surface: 573.074  Positive charged surface: 403.456  Negative charged surface: 158.548  Volume: 341.375
  Hydrophobic surface: 533.126  Hydrophilic surface: 39.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.