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MMsINC code: MMs02067147

Type: Ionized
Formula: C₁₇H₂₅FN₃O₄+

SMILES:

Fc1ccc(NC(=O)CC([NH2+]CCC[NH+]2CCOCC2)C(=O)[O-])cc1

InChI:

InChI=1/C17H24FN3O4/c18-13-2-4-14(5-3-13)20-16(22)12-15(17(23)24)19-6-1-7-21-8-10-25-11-9-21/h2-5,15,19H,1,6-12H2,(H,20,22)(H,23,24)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2302 kcal/mol

Physical Properties
Molecular Weight: 354.402 g/mol	logS: -2.12946	SlogP: -2.8586	Reactive groups: 0

Topological Properties
Globularity: 0.0357819	Sterimol/B1: 3.29926	Sterimol/B2: 3.53126	Sterimol/B3: 3.63357
Sterimol/B4: 7.84501	Sterimol/L: 19.3644

Surface and Volume Properties
Accessible surface: 633.774	Positive charged surface: 437.4	Negative charged surface: 196.374	Volume: 333.875
Hydrophobic surface: 476.519	Hydrophilic surface: 157.255

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 2
Chiral centers: 1

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:

MMs02067146
IFLAB-ZINC04939566