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MMsINC code: MMs00308704

Type: Ionized
Formula: C₁₉H₁₈FN₂O₃+

SMILES:

Fc1ccc(cc1)C[NH2+]CC1=Cc2c(NC1=O)cc1OCCOc1c2

InChI:

InChI=1/C19H17FN2O3/c20-15-3-1-12(2-4-15)10-21-11-14-7-13-8-17-18(25-6-5-24-17)9-16(13)22-19(14)23/h1-4,7-9,21H,5-6,10-11H2,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5592 kcal/mol

Physical Properties
Molecular Weight: 341.362 g/mol	logS: -4.27981	SlogP: 1.9624	Reactive groups: 0

Topological Properties
Globularity: 0.0441347	Sterimol/B1: 2.66847	Sterimol/B2: 3.27612	Sterimol/B3: 4.71841
Sterimol/B4: 4.93071	Sterimol/L: 18.7188

Surface and Volume Properties
Accessible surface: 588.9	Positive charged surface: 391.16	Negative charged surface: 197.74	Volume: 314.625
Hydrophobic surface: 484.262	Hydrophilic surface: 104.638

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:

MMs00308703
ASINEX-ZINC04132781