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MMsINC code: MMs01043768

Type: Ionized
Formula: C₁₉H₂₇FN₅O₂+

SMILES:

Fc1ccccc1-c1nc(on1)CCC(=O)NCCC[NH+]1CCN(CC1)C

InChI:

InChI=1/C19H26FN5O2/c1-24-11-13-25(14-12-24)10-4-9-21-17(26)7-8-18-22-19(23-27-18)15-5-2-3-6-16(15)20/h2-3,5-6H,4,7-14H2,1H3,(H,21,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8024 kcal/mol

Physical Properties
Molecular Weight: 376.456 g/mol	logS: -3.69023	SlogP: 0.14487	Reactive groups: 0

Topological Properties
Globularity: 0.0318896	Sterimol/B1: 2.61353	Sterimol/B2: 2.7654	Sterimol/B3: 4.22616
Sterimol/B4: 7.44454	Sterimol/L: 21.9268

Surface and Volume Properties
Accessible surface: 700.544	Positive charged surface: 523.887	Negative charged surface: 176.658	Volume: 365.75
Hydrophobic surface: 575.052	Hydrophilic surface: 125.492

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01043767
CHEMDIV-ZINC06820647