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MMsINC code: MMs00967839

Type: Ionized
Formula: C₂₀H₃₀FN₄O₂+

SMILES:

Fc1ccccc1-c1nc(on1)CCC(=O)NCCC[NH+](CCC)CCC

InChI:

InChI=1/C20H29FN4O2/c1-3-13-25(14-4-2)15-7-12-22-18(26)10-11-19-23-20(24-27-19)16-8-5-6-9-17(16)21/h5-6,8-9H,3-4,7,10-15H2,1-2H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2351 kcal/mol

Physical Properties
Molecular Weight: 377.484 g/mol	logS: -4.70146	SlogP: 2.01947	Reactive groups: 0

Topological Properties
Globularity: 0.0541162	Sterimol/B1: 2.27091	Sterimol/B2: 4.09842	Sterimol/B3: 4.9984
Sterimol/B4: 8.67392	Sterimol/L: 20.9082

Surface and Volume Properties
Accessible surface: 742.617	Positive charged surface: 514.596	Negative charged surface: 228.021	Volume: 385.375
Hydrophobic surface: 589.343	Hydrophilic surface: 153.274

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00967838
CHEMDIV-ZINC04921410