MMsINC Database Search


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

MMsINC code: MMs01830262

Type: Ionized
Formula: C₂₂H₂₅FN₃O+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)CC(=O)c1c2c([nH]c1C)cc(cc2)C

InChI:

InChI=1/C22H24FN3O/c1-15-7-8-17-19(13-15)24-16(2)22(17)21(27)14-25-9-11-26(12-10-25)20-6-4-3-5-18(20)23/h3-8,13,24H,9-12,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.433 kcal/mol

Physical Properties
Molecular Weight: 366.46 g/mol	logS: -4.80607	SlogP: 2.51164	Reactive groups: 0

Topological Properties
Globularity: 0.0628136	Sterimol/B1: 2.46809	Sterimol/B2: 4.16687	Sterimol/B3: 4.31352
Sterimol/B4: 8.63303	Sterimol/L: 18.7822

Surface and Volume Properties
Accessible surface: 642.459	Positive charged surface: 421.439	Negative charged surface: 215.892	Volume: 367.625
Hydrophobic surface: 566.376	Hydrophilic surface: 76.083

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:

MMs01830261
IBS-ZINC02314525