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MMsINC code: MMs01678889

Type: Ionized
Formula: C₂₂H₂₄FN₄O₂+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)CC(=O)Nc1onc(c1)-c1ccc(cc1)C

InChI:

InChI=1/C22H23FN4O2/c1-16-6-8-17(9-7-16)19-14-22(29-25-19)24-21(28)15-26-10-12-27(13-11-26)20-5-3-2-4-18(20)23/h2-9,14H,10-13,15H2,1H3,(H,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.321 kcal/mol

Physical Properties
Molecular Weight: 395.458 g/mol	logS: -5.45275	SlogP: 2.13272	Reactive groups: 0

Topological Properties
Globularity: 0.0305048	Sterimol/B1: 3.43673	Sterimol/B2: 3.59704	Sterimol/B3: 3.7158
Sterimol/B4: 4.80915	Sterimol/L: 23.8938

Surface and Volume Properties
Accessible surface: 692.957	Positive charged surface: 443.291	Negative charged surface: 249.666	Volume: 383.625
Hydrophobic surface: 570.172	Hydrophilic surface: 122.785

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:

MMs01678888
ENAMINE-ZINC06587149