MMsINC Database Search


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MMsINC code: MMs00683141

Type: Ionized
Formula: C₁₉H₂₃FN₃O₄+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)CC(O)COc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H22FN3O4/c20-18-3-1-2-4-19(18)22-11-9-21(10-12-22)13-16(24)14-27-17-7-5-15(6-8-17)23(25)26/h1-8,16,24H,9-14H2/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.05 kcal/mol

Physical Properties
Molecular Weight: 376.408 g/mol	logS: -4.06202	SlogP: 0.8787	Reactive groups: 0

Topological Properties
Globularity: 0.0344926	Sterimol/B1: 2.94101	Sterimol/B2: 3.38943	Sterimol/B3: 3.92341
Sterimol/B4: 4.11294	Sterimol/L: 22.2024

Surface and Volume Properties
Accessible surface: 643.677	Positive charged surface: 400.616	Negative charged surface: 243.06	Volume: 350.875
Hydrophobic surface: 495.763	Hydrophilic surface: 147.914

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00683140
CHEMBRIDGE-ZINC01184353