MMsINC Database Search


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MMsINC code: MMs00327281

Type: Ionized
Formula: C₂₃H₂₂FN₂O+

SMILES:

Fc1ccccc1NC(=O)c1ccc(cc1)C[NH+]1CCc2c(C1)cccc2

InChI:

InChI=1/C23H21FN2O/c24-21-7-3-4-8-22(21)25-23(27)19-11-9-17(10-12-19)15-26-14-13-18-5-1-2-6-20(18)16-26/h1-12H,13-16H2,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6362 kcal/mol

Physical Properties
Molecular Weight: 361.44 g/mol	logS: -5.44868	SlogP: 3.75197	Reactive groups: 0

Topological Properties
Globularity: 0.0495721	Sterimol/B1: 2.61482	Sterimol/B2: 3.13468	Sterimol/B3: 4.92338
Sterimol/B4: 7.35752	Sterimol/L: 19.2587

Surface and Volume Properties
Accessible surface: 644.422	Positive charged surface: 387.047	Negative charged surface: 257.374	Volume: 359
Hydrophobic surface: 589.383	Hydrophilic surface: 55.039

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

MMs00327280
ASINEX-ZINC04363229