MMsINC Database Search


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

MMsINC code: MMs03327380

Type: Ionized
Formula: C₁₉H₂₃FN₃O+

SMILES:

Fc1ccc(cc1)C1(NC(=O)C)CC[NH+](CC1)Cc1ncccc1

InChI:

InChI=1/C19H22FN3O/c1-15(24)22-19(16-5-7-17(20)8-6-16)9-12-23(13-10-19)14-18-4-2-3-11-21-18/h2-8,11H,9-10,12-14H2,1H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9572 kcal/mol

Physical Properties
Molecular Weight: 328.411 g/mol	logS: -2.92191	SlogP: 2.0089	Reactive groups: 0

Topological Properties
Globularity: 0.108602	Sterimol/B1: 2.13056	Sterimol/B2: 3.11674	Sterimol/B3: 4.8307
Sterimol/B4: 8.35853	Sterimol/L: 16.2958

Surface and Volume Properties
Accessible surface: 586.782	Positive charged surface: 386.862	Negative charged surface: 199.92	Volume: 328.75
Hydrophobic surface: 537.073	Hydrophilic surface: 49.709

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:

MMs03327379
PUBCHEM-ZINC05624853