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MMsINC code: MMs00817820

Type: Ionized
Formula: C₁₇H₁₈F₂N₃O₂+

SMILES:

Fc1ccc(F)cc1C[NH+]1CCN(CC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H17F2N3O2/c18-14-1-6-17(19)13(11-14)12-20-7-9-21(10-8-20)15-2-4-16(5-3-15)22(23)24/h1-6,11H,7-10,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.749 kcal/mol

Physical Properties
Molecular Weight: 334.346 g/mol	logS: -4.48272	SlogP: 2.0445	Reactive groups: 0

Topological Properties
Globularity: 0.065733	Sterimol/B1: 2.88345	Sterimol/B2: 3.54881	Sterimol/B3: 3.98868
Sterimol/B4: 5.27136	Sterimol/L: 18.0185

Surface and Volume Properties
Accessible surface: 558.736	Positive charged surface: 311.931	Negative charged surface: 246.804	Volume: 302.625
Hydrophobic surface: 450.332	Hydrophilic surface: 108.404

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs00817819
CHEMBRIDGE-ZINC04980405