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MMsINC code: MMs01697558

Type: Ionized
Formula: C₁₉H₂₁F₄N₄O+

SMILES:

Fc1cc(ccc1NC(=O)C[NH+]1CCN(CC1)c1ncc(cc1)C(F)(F)F)C

InChI:

InChI=1/C19H20F4N4O/c1-13-2-4-16(15(20)10-13)25-18(28)12-26-6-8-27(9-7-26)17-5-3-14(11-24-17)19(21,22)23/h2-5,10-11H,6-9,12H2,1H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8883 kcal/mol

Physical Properties
Molecular Weight: 397.396 g/mol	logS: -4.20963	SlogP: 2.20302	Reactive groups: 0

Topological Properties
Globularity: 0.0349899	Sterimol/B1: 2.93212	Sterimol/B2: 3.48715	Sterimol/B3: 4.02673
Sterimol/B4: 5.21751	Sterimol/L: 21.5116

Surface and Volume Properties
Accessible surface: 658.167	Positive charged surface: 396.332	Negative charged surface: 261.835	Volume: 350.625
Hydrophobic surface: 472.591	Hydrophilic surface: 185.576

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

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Parent related molecule:

MMs01697557
ENAMINE-ZINC06787692