MMsINC Database Search


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

MMsINC code: MMs01436946

Type: Ionized
Formula: C₁₈H₁₉ClFN₂O₂+

SMILES:

Clc1cccc(F)c1C[NH+](CC(=O)Nc1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C18H18ClFN2O2/c1-12(23)13-5-3-6-14(9-13)21-18(24)11-22(2)10-15-16(19)7-4-8-17(15)20/h3-9H,10-11H2,1-2H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6826 kcal/mol

Physical Properties
Molecular Weight: 349.813 g/mol	logS: -4.56991	SlogP: 2.6015	Reactive groups: 0

Topological Properties
Globularity: 0.0342242	Sterimol/B1: 2.57176	Sterimol/B2: 3.27361	Sterimol/B3: 4.09286
Sterimol/B4: 7.02516	Sterimol/L: 17.4717

Surface and Volume Properties
Accessible surface: 593.403	Positive charged surface: 339.474	Negative charged surface: 253.929	Volume: 324.75
Hydrophobic surface: 492.465	Hydrophilic surface: 100.938

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:

MMs01436945
ENAMINE-ZINC03430034