MMsINC Database Search


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

MMsINC code: MMs00687303

Type: Tautomer
Formula: C₂₃H₃₃FN₃+3

SMILES:

Fc1cc(ccc1)C[NH+]1CC[NH+](CC1)C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C23H30FN3/c24-22-8-4-7-21(17-22)19-26-13-15-27(16-14-26)23-9-11-25(12-10-23)18-20-5-2-1-3-6-20/h1-8,17,23H,9-16,18-19H2/p+3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.846 kcal/mol

Physical Properties
Molecular Weight: 370.536 g/mol	logS: -3.74304	SlogP: -0.1106	Reactive groups: 0

Topological Properties
Globularity: 0.0811775	Sterimol/B1: 2.45896	Sterimol/B2: 3.3269	Sterimol/B3: 4.35363
Sterimol/B4: 7.4643	Sterimol/L: 17.6953

Surface and Volume Properties
Accessible surface: 679.181	Positive charged surface: 490.395	Negative charged surface: 188.786	Volume: 396.25
Hydrophobic surface: 622.456	Hydrophilic surface: 56.725

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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:

MMs00687302
CHEMBRIDGE-ZINC01203948