MMsINC Database Search


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MMsINC code: MMs00098098

Type: Ionized
Formula: C₁₈H₂₃FN₃O₃+

SMILES:

Fc1cc(ccc1)C\1N(CCN2CC[NH2+]CC2)C(=O)C(=O)/C/1=C(\O)/C

InChI:

InChI=1/C18H22FN3O3/c1-12(23)15-16(13-3-2-4-14(19)11-13)22(18(25)17(15)24)10-9-21-7-5-20-6-8-21/h2-4,11,16,20,23H,5-10H2,1H3/p+1/b15-12+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1279 kcal/mol

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

Topological Properties
Globularity: 0.118947	Sterimol/B1: 3.66033	Sterimol/B2: 3.74147	Sterimol/B3: 4.39717
Sterimol/B4: 7.49375	Sterimol/L: 16.0123

Surface and Volume Properties
Accessible surface: 587.807	Positive charged surface: 404.292	Negative charged surface: 183.515	Volume: 329.875
Hydrophobic surface: 423.747	Hydrophilic surface: 164.06

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:

MMs00098089
ASINEX-ZINC00244284