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PUBCHEM-ZINC06417368

 MMsINC code: MMs03718461
Type: Ionized
Formula: C23H36FN2O2+
SMILES:   Fc1ccc(N2CC[NH+](CC2)CC(O)COC2C(C3CC2(CC3)C)(C)C)cc1
InChI:   InChI=1/C23H35FN2O2/c1-22(2)17-8-9-23(3,14-17)21(22)28-16-20(27)15-25-10-12-26(13-11-25)19-6-4-18(24)5-7-19/h4-7,17,20-21,27H,8-16H2,1-3H3/p+1/t17-,20-,21-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.551 g/mol  logS: -3.74589  SlogP: 2.1229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623719  Sterimol/B1: 2.56179  Sterimol/B2: 3.45313  Sterimol/B3: 4.64872
  Sterimol/B4: 6.63737  Sterimol/L: 20.3301 
 
 Surface and Volume Properties
  Accessible surface: 684.185  Positive charged surface: 507.156  Negative charged surface: 177.028  Volume: 406.375
  Hydrophobic surface: 596.755  Hydrophilic surface: 87.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs03718460
PUBCHEM-ZINC06417368