MMsINC Database Search


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MMsINC code: MMs02171288

Type: Neutral
Formula: C₂₁H₂₀ClF₃N₃+

SMILES:

Clc1c2nc(cc(N3CC[NH+](CC3)Cc3ccccc3)c2ccc1)C(F)(F)F

InChI:

InChI=1/C21H19ClF3N3/c22-17-8-4-7-16-18(13-19(21(23,24)25)26-20(16)17)28-11-9-27(10-12-28)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.677 kcal/mol

Physical Properties
Molecular Weight: 406.859 g/mol	logS: -5.63483	SlogP: 4.39	Reactive groups: 0

Topological Properties
Globularity: 0.0802684	Sterimol/B1: 3.22913	Sterimol/B2: 4.77909	Sterimol/B3: 4.88903
Sterimol/B4: 6.4774	Sterimol/L: 17.9591

Surface and Volume Properties
Accessible surface: 639.257	Positive charged surface: 331.347	Negative charged surface: 304.76	Volume: 363.5
Hydrophobic surface: 494.407	Hydrophilic surface: 144.85

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

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Ions/Tautomers related molecules

MMs02171289
MAYBRIDGE-ZINC04364543