MMsINC Database Search


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MMsINC code: MMs02166902

Type: Ionized
Formula: C₁₈H₂₀ClF₃N₅O+

SMILES:

Clc1ccc(cc1)C(=O)NCC[NH+]1CCN(CC1)c1nc(ccn1)C(F)(F)F

InChI:

InChI=1/C18H19ClF3N5O/c19-14-3-1-13(2-4-14)16(28)23-7-8-26-9-11-27(12-10-26)17-24-6-5-15(25-17)18(20,21)22/h1-6H,7-12H2,(H,23,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9293 kcal/mol

Physical Properties
Molecular Weight: 414.839 g/mol	logS: -4.72346	SlogP: 1.5952	Reactive groups: 0

Topological Properties
Globularity: 0.0271556	Sterimol/B1: 2.1977	Sterimol/B2: 2.95487	Sterimol/B3: 4.39888
Sterimol/B4: 5.33616	Sterimol/L: 22.1763

Surface and Volume Properties
Accessible surface: 670.11	Positive charged surface: 391.327	Negative charged surface: 278.783	Volume: 355.5
Hydrophobic surface: 472.11	Hydrophilic surface: 198

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02166901
MAYBRIDGE-ZINC04324794