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MMsINC code: MMs02105669

Type: Neutral
Formula: C₂₂H₂₂F₄N₃+

SMILES:

Fc1cc(ccc1)C[NH+]1CCC(CC1)c1n[nH]c(c1)-c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C22H21F4N3/c23-19-6-1-3-15(11-19)14-29-9-7-16(8-10-29)20-13-21(28-27-20)17-4-2-5-18(12-17)22(24,25)26/h1-6,11-13,16H,7-10,14H2,(H,27,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9079 kcal/mol

Physical Properties
Molecular Weight: 404.431 g/mol	logS: -5.82392	SlogP: 4.775	Reactive groups: 0

Topological Properties
Globularity: 0.04724	Sterimol/B1: 2.7862	Sterimol/B2: 2.84466	Sterimol/B3: 4.69283
Sterimol/B4: 6.72213	Sterimol/L: 19.6733

Surface and Volume Properties
Accessible surface: 660.282	Positive charged surface: 359.644	Negative charged surface: 300.639	Volume: 368.375
Hydrophobic surface: 484.507	Hydrophilic surface: 175.775

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules

MMs02105670
KEYORGANICS-ZINC01399729