MMsINC Database Search


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MMsINC code: MMs03728823

Type: Neutral
Formula: C₂₁H₁₃ClF₃N₂O+

SMILES:

Clc1ccc(cc1)-c1[nH]c2[n+](cccc2)c1C(=O)c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C21H12ClF3N2O/c22-16-10-6-13(7-11-16)18-19(27-12-2-1-3-17(27)26-18)20(28)14-4-8-15(9-5-14)21(23,24)25/h1-12H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.996 kcal/mol

Physical Properties
Molecular Weight: 401.795 g/mol	logS: -7.99465	SlogP: 5.6351	Reactive groups: 0

Topological Properties
Globularity: 0.204589	Sterimol/B1: 3.15171	Sterimol/B2: 3.35598	Sterimol/B3: 4.78296
Sterimol/B4: 10.0909	Sterimol/L: 13.9867

Surface and Volume Properties
Accessible surface: 609.255	Positive charged surface: 252.709	Negative charged surface: 356.546	Volume: 339.25
Hydrophobic surface: 436.5	Hydrophilic surface: 172.755

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 0

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

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Ions/Tautomers related molecules: no related molecules available.