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AURORAFEINCHEMIE-ZINC04657372

 MMsINC code: MMs00470211
Type: Neutral
Formula: C24H35NO2
SMILES:   O(CC(=O)NC(C)C12CC3CC(C1)CC(C2)C3)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C24H35NO2/c1-15(2)21-6-5-16(3)7-22(21)27-14-23(26)25-17(4)24-11-18-8-19(12-24)10-20(9-18)13-24/h5-7,15,17-20H,8-14H2,1-4H3,(H,25,26)/t17-,18-,19+,20-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.549 g/mol  logS: -7.31759  SlogP: 5.21832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683885  Sterimol/B1: 1.969  Sterimol/B2: 3.70618  Sterimol/B3: 4.56345
  Sterimol/B4: 8.90801  Sterimol/L: 17.1366 
 
 Surface and Volume Properties
  Accessible surface: 670.892  Positive charged surface: 485.835  Negative charged surface: 185.058  Volume: 391.375
  Hydrophobic surface: 578.267  Hydrophilic surface: 92.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.