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IBS-ZINC01808367

 MMsINC code: MMs01776123
Type: Ionized
Formula: C23H25F2N2O3+
SMILES:   Fc1ccccc1C\1N(CC[NH+](CC)CC)C(=O)C(=O)/C/1=C(\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/h5-12,20,28H,3-4,13-14H2,1-2H3/p+1/b21-19+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.46 g/mol  logS: -4.98048  SlogP: 2.4067  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138336  Sterimol/B1: 2.44163  Sterimol/B2: 3.95316  Sterimol/B3: 6.45985
  Sterimol/B4: 8.0467  Sterimol/L: 17.5271 
 
 Surface and Volume Properties
  Accessible surface: 689.476  Positive charged surface: 410.278  Negative charged surface: 279.198  Volume: 395.625
  Hydrophobic surface: 539.146  Hydrophilic surface: 150.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01776117
IBS-ZINC01808367