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AURORAFEINCHEMIE-ZINC03999241

 MMsINC code: MMs00460011
Type: Neutral
Formula: C24H35NO2
SMILES:   O1C2C(CCCC2)C2(CCCCC2)C(CCCCNc2ccccc2)C1=O
InChI:   InChI=1/C24H35NO2/c26-23-21(14-7-10-18-25-19-11-3-1-4-12-19)24(16-8-2-9-17-24)20-13-5-6-15-22(20)27-23/h1,3-4,11-12,20-22,25H,2,5-10,13-18H2/t20-,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.549 g/mol  logS: -6.12167  SlogP: 5.9511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452523  Sterimol/B1: 3.52409  Sterimol/B2: 4.03709  Sterimol/B3: 4.05322
  Sterimol/B4: 6.20738  Sterimol/L: 19.7039 
 
 Surface and Volume Properties
  Accessible surface: 646.397  Positive charged surface: 458.511  Negative charged surface: 187.886  Volume: 386.625
  Hydrophobic surface: 585.017  Hydrophilic surface: 61.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.