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ENAMINE-ZINC02664469

 MMsINC code: MMs01284358
Type: Neutral
Formula: C20H28N2O2
SMILES:   O(CC(O)CNCc1n(C)c(cc1)C)C1CCCc2c1cccc2
InChI:   InChI=1/C20H28N2O2/c1-15-10-11-17(22(15)2)12-21-13-18(23)14-24-20-9-5-7-16-6-3-4-8-19(16)20/h3-4,6,8,10-11,18,20-21,23H,5,7,9,12-14H2,1-2H3/t18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.456 g/mol  logS: -2.53778  SlogP: 3.59929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343161  Sterimol/B1: 2.60825  Sterimol/B2: 4.08709  Sterimol/B3: 4.24574
  Sterimol/B4: 5.85833  Sterimol/L: 19.1498 
 
 Surface and Volume Properties
  Accessible surface: 646.287  Positive charged surface: 458.856  Negative charged surface: 187.431  Volume: 348.75
  Hydrophobic surface: 574.691  Hydrophilic surface: 71.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01284359
ENAMINE-ZINC02664469