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IBS-ZINC01808367

 MMsINC code: MMs01776122
Type: Ionized
Formula: C23H25F2N2O3+
SMILES:   Fc1ccccc1C1N(CC[NH+](CC)CC)C(=O)C(=O)C1C(=O)c1ccc(F)cc1
InChI:   InChI=1/C23H24F2N2O3/c1-3-26(4-2)13-14-27-20(17-7-5-6-8-18(17)25)19(22(29)23(27)30)21(28)15-9-11-16(24)12-10-15/h5-12,19-20H,3-4,13-14H2,1-2H3/p+1/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.46 g/mol  logS: -4.87882  SlogP: 1.9365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15218  Sterimol/B1: 4.12828  Sterimol/B2: 4.89083  Sterimol/B3: 5.39655
  Sterimol/B4: 7.32781  Sterimol/L: 17.5661 
 
 Surface and Volume Properties
  Accessible surface: 688.761  Positive charged surface: 386.168  Negative charged surface: 302.594  Volume: 395.125
  Hydrophobic surface: 541.092  Hydrophilic surface: 147.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs01776117
IBS-ZINC01808367