MMsINC Database Search


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MMsINC code: MMs01409680

Type: Ionized
Formula: C₂₁H₂₁F₃NO₂+

SMILES:

FC(F)(F)c1ccc(cc1)C[NH+](CC1=CC(Oc2c1ccc(C)c2C)=O)C

InChI:

InChI=1/C21H20F3NO2/c1-13-4-9-18-16(10-19(26)27-20(18)14(13)2)12-25(3)11-15-5-7-17(8-6-15)21(22,23)24/h4-10H,11-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1075 kcal/mol

Physical Properties
Molecular Weight: 376.398 g/mol	logS: -6.11293	SlogP: 3.91744	Reactive groups: 0

Topological Properties
Globularity: 0.0688748	Sterimol/B1: 2.62946	Sterimol/B2: 3.25661	Sterimol/B3: 4.6904
Sterimol/B4: 7.6367	Sterimol/L: 18.273

Surface and Volume Properties
Accessible surface: 617.218	Positive charged surface: 333.311	Negative charged surface: 283.907	Volume: 351.25
Hydrophobic surface: 424.305	Hydrophilic surface: 192.913

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01409679
ENAMINE-ZINC03384816