MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03186598

Type: Ionized
Formula: C₂₁H₂₄FN₂O₂+

SMILES:

Fc1ccc(cc1)C(=O)C1CC[NH+](CC1)CC(=O)NCc1ccccc1

InChI:

InChI=1/C21H23FN2O2/c22-19-8-6-17(7-9-19)21(26)18-10-12-24(13-11-18)15-20(25)23-14-16-4-2-1-3-5-16/h1-9,18H,10-15H2,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9379 kcal/mol

Physical Properties
Molecular Weight: 355.433 g/mol	logS: -4.1076	SlogP: 1.8861	Reactive groups: 0

Topological Properties
Globularity: 0.0342615	Sterimol/B1: 3.0545	Sterimol/B2: 3.39597	Sterimol/B3: 4.03129
Sterimol/B4: 5.58239	Sterimol/L: 20.8352

Surface and Volume Properties
Accessible surface: 646.712	Positive charged surface: 407.325	Negative charged surface: 239.387	Volume: 352.25
Hydrophobic surface: 554.098	Hydrophilic surface: 92.614

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs03186597
PUBCHEM-ZINC04966640