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PUBCHEM-ZINC05676668

 MMsINC code: MMs03344376
Type: Neutral
Formula: C23H28N2O
SMILES:   O=C(Nc1c2c(ccc1)cccc2)NC(C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C23H28N2O/c1-15(23-12-16-9-17(13-23)11-18(10-16)14-23)24-22(26)25-21-8-4-6-19-5-2-3-7-20(19)21/h2-8,15-18H,9-14H2,1H3,(H2,24,25,26)/t15-,16-,17+,18-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.49 g/mol  logS: -7.351  SlogP: 5.5662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795303  Sterimol/B1: 1.969  Sterimol/B2: 4.10704  Sterimol/B3: 5.85032
  Sterimol/B4: 6.68614  Sterimol/L: 17.0473 
 
 Surface and Volume Properties
  Accessible surface: 603.794  Positive charged surface: 402.131  Negative charged surface: 191.126  Volume: 353.5
  Hydrophobic surface: 548.339  Hydrophilic surface: 55.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.