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NCID-ZINC04777543

MMsINC code: MMs02404765

Type: Ionized
Formula: C21H28NO+
SMILES:   OC(C([NH+]1CCC(CC1C)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H27NO/c1-16-13-14-22(17(2)15-16)20(18-9-5-3-6-10-18)21(23)19-11-7-4-8-12-19/h3-12,16-17,20-21,23H,13-15H2,1-2H3/p+1/t16-,17-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.9403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.461 g/mol  logS: -4.39388  SlogP: 3.3556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191057  Sterimol/B1: 3.73349  Sterimol/B2: 4.91189  Sterimol/B3: 4.99869
  Sterimol/B4: 6.65807  Sterimol/L: 15.1631 
 
 Surface and Volume Properties
  Accessible surface: 575.026  Positive charged surface: 386.96  Negative charged surface: 188.066  Volume: 342.5
  Hydrophobic surface: 504.528  Hydrophilic surface: 70.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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MMs02404764
NCID-ZINC04777543