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MMsINC code: MMs01808128

Type: Ionized
Formula: C₁₆H₂₀FN₄O₂+

SMILES:

Fc1ccc(cc1)-c1nc(on1)CCC(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C16H19FN4O2/c1-20-8-10-21(11-9-20)15(22)7-6-14-18-16(19-23-14)12-2-4-13(17)5-3-12/h2-5H,6-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.705 kcal/mol

Physical Properties
Molecular Weight: 319.36 g/mol	logS: -3.48458	SlogP: 0.16517	Reactive groups: 0

Topological Properties
Globularity: 0.038854	Sterimol/B1: 2.50659	Sterimol/B2: 2.55075	Sterimol/B3: 4.36123
Sterimol/B4: 6.58027	Sterimol/L: 17.7786

Surface and Volume Properties
Accessible surface: 578.465	Positive charged surface: 404.099	Negative charged surface: 174.366	Volume: 304
Hydrophobic surface: 450.865	Hydrophilic surface: 127.6

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01808127
IBS-ZINC02224611