MMsINC Database Search


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

MMsINC code: MMs01825791

Type: Ionized
Formula: C₂₁H₂₅FN₃O+

SMILES:

Fc1ccc(N2CC[NH+](CC2)CC(O)c2c3c([nH]c2C)cccc3)cc1

InChI:

InChI=1/C21H24FN3O/c1-15-21(18-4-2-3-5-19(18)23-15)20(26)14-24-10-12-25(13-11-24)17-8-6-16(22)7-9-17/h2-9,20,23,26H,10-14H2,1H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.849 kcal/mol

Physical Properties
Molecular Weight: 354.449 g/mol	logS: -3.79826	SlogP: 2.14942	Reactive groups: 0

Topological Properties
Globularity: 0.0524127	Sterimol/B1: 2.34132	Sterimol/B2: 3.08048	Sterimol/B3: 4.38347
Sterimol/B4: 7.8563	Sterimol/L: 19.6122

Surface and Volume Properties
Accessible surface: 623.977	Positive charged surface: 405.125	Negative charged surface: 213.456	Volume: 352.5
Hydrophobic surface: 543.808	Hydrophilic surface: 80.169

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01825790
IBS-ZINC02294222