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ENAMINE-ZINC05454424

 MMsINC code: MMs01615732
Type: Neutral
Formula: C21H29NO3
SMILES:   O(CC(=O)NC(C)C12CC3CC(C1)CC(C2)C3)c1ccc(OC)cc1
InChI:   InChI=1/C21H29NO3/c1-14(21-10-15-7-16(11-21)9-17(8-15)12-21)22-20(23)13-25-19-5-3-18(24-2)4-6-19/h3-6,14-17H,7-13H2,1-2H3,(H,22,23)/t14-,15-,16+,17-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.467 g/mol  logS: -5.70314  SlogP: 3.7951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554089  Sterimol/B1: 2.21433  Sterimol/B2: 2.38926  Sterimol/B3: 5.19986
  Sterimol/B4: 6.91882  Sterimol/L: 18.6034 
 
 Surface and Volume Properties
  Accessible surface: 611.447  Positive charged surface: 450.996  Negative charged surface: 160.451  Volume: 344.75
  Hydrophobic surface: 539.575  Hydrophilic surface: 71.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.