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MMsINC code: MMs03483538

Type: Ionized
Formula: C₂₁H₂₅FN₄O₂+2

SMILES:

Fc1ccc(cc1)C(=O)Nc1cc2[nH]c([n+](c2cc1)C)CC[NH+]1CCOCC1

InChI:

InChI=1/C21H23FN4O2/c1-25-19-7-6-17(23-21(27)15-2-4-16(22)5-3-15)14-18(19)24-20(25)8-9-26-10-12-28-13-11-26/h2-7,14H,8-13H2,1H3,(H,23,27)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6812 kcal/mol

Physical Properties
Molecular Weight: 384.455 g/mol	logS: -3.971	SlogP: 1.20057	Reactive groups: 0

Topological Properties
Globularity: 0.0299307	Sterimol/B1: 2.22518	Sterimol/B2: 2.52124	Sterimol/B3: 4.46328
Sterimol/B4: 7.19421	Sterimol/L: 21.3222

Surface and Volume Properties
Accessible surface: 675.526	Positive charged surface: 485.946	Negative charged surface: 189.58	Volume: 372.375
Hydrophobic surface: 536.326	Hydrophilic surface: 139.2

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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:

MMs03483537
PUBCHEM-ZINC05999492