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ENAMINE-ZINC03368487

 MMsINC code: MMs01400176
Type: Tautomer
Formula: C21H27NO3
SMILES:   O(CC(O)CNCc1cc(OC)ccc1)C1CCCc2c1cccc2
InChI:   InChI=1/C21H27NO3/c1-24-19-9-4-6-16(12-19)13-22-14-18(23)15-25-21-11-5-8-17-7-2-3-10-20(17)21/h2-4,6-7,9-10,12,18,21-23H,5,8,11,13-15H2,1H3/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.451 g/mol  logS: -3.78462  SlogP: 3.60177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502161  Sterimol/B1: 2.12701  Sterimol/B2: 3.87713  Sterimol/B3: 5.95428
  Sterimol/B4: 6.18181  Sterimol/L: 20.0335 
 
 Surface and Volume Properties
  Accessible surface: 659.907  Positive charged surface: 467.63  Negative charged surface: 192.277  Volume: 353.25
  Hydrophobic surface: 592.946  Hydrophilic surface: 66.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01400175
ENAMINE-ZINC03368487