MMsINC Database Search


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

MMsINC code: MMs03041401

Type: Ionized
Formula: C₂₀H₂₄FN₂O+

SMILES:

Fc1cc2c([nH]c(-c3ccc(OCC)cc3)c2CCCC[NH3+])cc1

InChI:

InChI=1/C20H23FN2O/c1-2-24-16-9-6-14(7-10-16)20-17(5-3-4-12-22)18-13-15(21)8-11-19(18)23-20/h6-11,13,23H,2-5,12,22H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2172 kcal/mol

Physical Properties
Molecular Weight: 327.423 g/mol	logS: -4.84807	SlogP: 3.93727	Reactive groups: 0

Topological Properties
Globularity: 0.0739731	Sterimol/B1: 3.20519	Sterimol/B2: 4.01446	Sterimol/B3: 4.72745
Sterimol/B4: 8.42038	Sterimol/L: 17.4517

Surface and Volume Properties
Accessible surface: 630.943	Positive charged surface: 443.77	Negative charged surface: 182.778	Volume: 337
Hydrophobic surface: 498.623	Hydrophilic surface: 132.32

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:

MMs03041400
PUBCHEM-ZINC03686041