MMsINC Database Search


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MMsINC code: MMs00403344

Type: Ionized
Formula: C₂₁H₂₄F₂N₃O₂+

SMILES:

Fc1ccc(cc1)C(=O)NC1CC[NH+](CC1)CC(=O)NCc1ccc(F)cc1

InChI:

InChI=1/C21H23F2N3O2/c22-17-5-1-15(2-6-17)13-24-20(27)14-26-11-9-19(10-12-26)25-21(28)16-3-7-18(23)8-4-16/h1-8,19H,9-14H2,(H,24,27)(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7101 kcal/mol

Physical Properties
Molecular Weight: 388.438 g/mol	logS: -4.48732	SlogP: 1.3247	Reactive groups: 0

Topological Properties
Globularity: 0.0409526	Sterimol/B1: 3.42199	Sterimol/B2: 4.03157	Sterimol/B3: 4.45893
Sterimol/B4: 4.53486	Sterimol/L: 22.903

Surface and Volume Properties
Accessible surface: 687.349	Positive charged surface: 420.832	Negative charged surface: 266.517	Volume: 369.125
Hydrophobic surface: 582.592	Hydrophilic surface: 104.757

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

MMs00403343
ASINEX-ZINC04910113