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IBS-ZINC01790320

 MMsINC code: MMs01775056
Type: Ionized
Formula: C24H28FN2O3+
SMILES:   Fc1ccc(cc1)/C(/O)=C\1/C(N(CC[NH+](CC)CC)C(=O)C/1=O)c1ccc(cc1
)C
InChI:   InChI=1/C24H27FN2O3/c1-4-26(5-2)14-15-27-21(17-8-6-16(3)7-9-17)20(23(29)24(27)30)22(28)18-10-12-19(25)13-11-18/h6-13,21,28H,4-5,14-15H2,1-3H3/p+1/b22-20-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.497 g/mol  logS: -5.15942  SlogP: 2.57602  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.256627  Sterimol/B1: 2.35119  Sterimol/B2: 4.78511  Sterimol/B3: 7.28552
  Sterimol/B4: 8.81635  Sterimol/L: 15.2953 
 
 Surface and Volume Properties
  Accessible surface: 686.719  Positive charged surface: 434.681  Negative charged surface: 252.038  Volume: 408.875
  Hydrophobic surface: 516.886  Hydrophilic surface: 169.833
 
 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:


MMs01775049
IBS-ZINC01790320