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MMsINC code: MMs00092948

Type: Ionized
Formula: C₁₈H₂₃FN₃O₃+

SMILES:

Fc1ccccc1C1N(CCN2CC[NH2+]CC2)C(=O)C(O)=C1C(=O)C

InChI:

InChI=1/C18H22FN3O3/c1-12(23)15-16(13-4-2-3-5-14(13)19)22(18(25)17(15)24)11-10-21-8-6-20-7-9-21/h2-5,16,20,24H,6-11H2,1H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0608 kcal/mol

Physical Properties
Molecular Weight: 348.398 g/mol	logS: -2.18632	SlogP: 0.0846	Reactive groups: 1

Topological Properties
Globularity: 0.143505	Sterimol/B1: 2.33928	Sterimol/B2: 5.33572	Sterimol/B3: 5.83293
Sterimol/B4: 5.8425	Sterimol/L: 15.4231

Surface and Volume Properties
Accessible surface: 581.181	Positive charged surface: 407.286	Negative charged surface: 173.896	Volume: 329.625
Hydrophobic surface: 410.212	Hydrophilic surface: 170.969

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00092944
ASINEX-ZINC00209893