MMsINC Database Search


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MMsINC code: MMs00883202

Type: Ionized
Formula: C₁₇H₁₉F₂N₄O+

SMILES:

Fc1cc(F)ccc1NC(=O)C[NH+]1CCN(CC1)c1ncccc1

InChI:

InChI=1/C17H18F2N4O/c18-13-4-5-15(14(19)11-13)21-17(24)12-22-7-9-23(10-8-22)16-3-1-2-6-20-16/h1-6,11H,7-10,12H2,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5031 kcal/mol

Physical Properties
Molecular Weight: 333.362 g/mol	logS: -2.97414	SlogP: 0.7034	Reactive groups: 0

Topological Properties
Globularity: 0.0472761	Sterimol/B1: 2.45527	Sterimol/B2: 2.58694	Sterimol/B3: 4.70896
Sterimol/B4: 5.26613	Sterimol/L: 19.4387

Surface and Volume Properties
Accessible surface: 582.808	Positive charged surface: 389.221	Negative charged surface: 193.587	Volume: 309
Hydrophobic surface: 499.864	Hydrophilic surface: 82.944

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00883201
CHEMDIV-ZINC02521029