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AURORAFEINCHEMIE-ZINC04981091

 MMsINC code: MMs00471914
Type: Neutral
Formula: C23H33NO
SMILES:   O=C(NC(C)C12CC3CC(C1)CC(C2)C3)C(C(C)C)c1ccccc1
InChI:   InChI=1/C23H33NO/c1-15(2)21(20-7-5-4-6-8-20)22(25)24-16(3)23-12-17-9-18(13-23)11-19(10-17)14-23/h4-8,15-19,21H,9-14H2,1-3H3,(H,24,25)/t16-,17-,18+,19-,21+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.523 g/mol  logS: -6.86962  SlogP: 5.1473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10426  Sterimol/B1: 2.6853  Sterimol/B2: 3.74946  Sterimol/B3: 4.13589
  Sterimol/B4: 7.08787  Sterimol/L: 16.2667 
 
 Surface and Volume Properties
  Accessible surface: 586.52  Positive charged surface: 421.967  Negative charged surface: 164.554  Volume: 363.375
  Hydrophobic surface: 526.029  Hydrophilic surface: 60.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.