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IFLAB-ZINC04303805

 MMsINC code: MMs02037339
Type: Ionized
Formula: C23H29FN3O3+
SMILES:   Fc1ccccc1N1CC[NH+](CC1)C(CNC(=O)C(C)C)c1cc2OCOc2cc1
InChI:   InChI=1/C23H28FN3O3/c1-16(2)23(28)25-14-20(17-7-8-21-22(13-17)30-15-29-21)27-11-9-26(10-12-27)19-6-4-3-5-18(19)24/h3-8,13,16,20H,9-12,14-15H2,1-2H3,(H,25,28)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.501 g/mol  logS: -3.93608  SlogP: 1.8683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705819  Sterimol/B1: 2.41375  Sterimol/B2: 3.60977  Sterimol/B3: 3.98018
  Sterimol/B4: 9.25784  Sterimol/L: 18.7663 
 
 Surface and Volume Properties
  Accessible surface: 671.937  Positive charged surface: 480.958  Negative charged surface: 190.98  Volume: 406
  Hydrophobic surface: 527.25  Hydrophilic surface: 144.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02037338
IFLAB-ZINC04303805