MMsINC Database Search


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

MMsINC code: MMs01309498

Type: Ionized
Formula: C₂₀H₂₁FN₃O+

SMILES:

Fc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCC[NH+](C)C

InChI:

InChI=1/C20H20FN3O/c1-24(2)12-11-22-20(25)17-13-19(14-7-9-15(21)10-8-14)23-18-6-4-3-5-16(17)18/h3-10,13H,11-12H2,1-2H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8321 kcal/mol

Physical Properties
Molecular Weight: 338.406 g/mol	logS: -4.68321	SlogP: 1.9152	Reactive groups: 0

Topological Properties
Globularity: 0.0249577	Sterimol/B1: 2.52567	Sterimol/B2: 3.841	Sterimol/B3: 5.68946
Sterimol/B4: 7.33728	Sterimol/L: 17.1984

Surface and Volume Properties
Accessible surface: 621.525	Positive charged surface: 405.533	Negative charged surface: 207.248	Volume: 335.875
Hydrophobic surface: 503.498	Hydrophilic surface: 118.027

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:

MMs01309497
ENAMINE-ZINC03215334