MMsINC Database Search


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MMsINC code: MMs00078083

Type: Ionized
Formula: C₁₆H₂₂F₂N₃O₃+

SMILES:

Fc1cc(NC(=O)CC[NH+]2CCN(CC2)C(OCC)=O)ccc1F

InChI:

InChI=1/C16H21F2N3O3/c1-2-24-16(23)21-9-7-20(8-10-21)6-5-15(22)19-12-3-4-13(17)14(18)11-12/h3-4,11H,2,5-10H2,1H3,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6579 kcal/mol

Physical Properties
Molecular Weight: 342.366 g/mol	logS: -2.5518	SlogP: 0.6504	Reactive groups: 0

Topological Properties
Globularity: 0.0347765	Sterimol/B1: 2.00214	Sterimol/B2: 2.59062	Sterimol/B3: 4.13512
Sterimol/B4: 6.74133	Sterimol/L: 20.4346

Surface and Volume Properties
Accessible surface: 614.896	Positive charged surface: 424.183	Negative charged surface: 190.712	Volume: 317.25
Hydrophobic surface: 489.413	Hydrophilic surface: 125.483

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:

MMs00078082
ASINEX-ZINC00119835