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MMsINC code: MMs01581131

Type: Neutral
Formula: C₁₉H₂₁F₂N₄O₃+

SMILES:

FC(F)Oc1ccccc1C(=O)NCC(=O)N1CCN(CC1)c1[nH+]cccc1

InChI:

InChI=1/C19H20F2N4O3/c20-19(21)28-15-6-2-1-5-14(15)18(27)23-13-17(26)25-11-9-24(10-12-25)16-7-3-4-8-22-16/h1-8,19H,9-13H2,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.941 kcal/mol

Physical Properties
Molecular Weight: 391.398 g/mol	logS: -2.63116	SlogP: 1.6006	Reactive groups: 0

Topological Properties
Globularity: 0.0241274	Sterimol/B1: 2.5395	Sterimol/B2: 2.57403	Sterimol/B3: 4.37674
Sterimol/B4: 7.41187	Sterimol/L: 20.2929

Surface and Volume Properties
Accessible surface: 656.34	Positive charged surface: 431.395	Negative charged surface: 224.945	Volume: 353.625
Hydrophobic surface: 443.198	Hydrophilic surface: 213.142

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules

MMs01581132
ENAMINE-ZINC05062496