MMsINC Database Search


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

MMsINC code: MMs00123416

Type: Ionized
Formula: C₂₂H₂₂FN₂O+

SMILES:

Fc1ccccc1C[NH+]1CCN(CC1)C(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H21FN2O/c23-21-11-4-2-7-18(21)16-24-12-14-25(15-13-24)22(26)20-10-5-8-17-6-1-3-9-19(17)20/h1-11H,12-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6168 kcal/mol

Physical Properties
Molecular Weight: 349.429 g/mol	logS: -5.38812	SlogP: 2.7862	Reactive groups: 0

Topological Properties
Globularity: 0.167651	Sterimol/B1: 2.43105	Sterimol/B2: 3.29682	Sterimol/B3: 5.9014
Sterimol/B4: 7.46803	Sterimol/L: 15.1261

Surface and Volume Properties
Accessible surface: 605.624	Positive charged surface: 371.666	Negative charged surface: 226.217	Volume: 347.75
Hydrophobic surface: 560.752	Hydrophilic surface: 44.872

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00123415
ASINEX-ZINC00355329