MMsINC Database Search


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MMsINC code: MMs02940440

Type: Ionized
Formula: C₁₉H₂₂F₂N₃O+

SMILES:

Fc1cc(F)ccc1NC(=O)Nc1ccc(cc1)C[NH+]1CCCCC1

InChI:

InChI=1/C19H21F2N3O/c20-15-6-9-18(17(21)12-15)23-19(25)22-16-7-4-14(5-8-16)13-24-10-2-1-3-11-24/h4-9,12H,1-3,10-11,13H2,(H2,22,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5795 kcal/mol

Physical Properties
Molecular Weight: 346.401 g/mol	logS: -4.44322	SlogP: 3.444	Reactive groups: 0

Topological Properties
Globularity: 0.0451604	Sterimol/B1: 2.5531	Sterimol/B2: 4.25162	Sterimol/B3: 4.65567
Sterimol/B4: 5.66031	Sterimol/L: 19.7813

Surface and Volume Properties
Accessible surface: 610.187	Positive charged surface: 396.708	Negative charged surface: 213.479	Volume: 330.75
Hydrophobic surface: 535.688	Hydrophilic surface: 74.499

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs02940439
PUBCHEM-ZINC02854688