MMsINC Database Search


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

MMsINC code: MMs02644266

Type: Neutral
Formula: C₁₇H₁₈ClFN₂

SMILES:

Clc1ccccc1CN1CCN(CC1)c1ccc(F)cc1

InChI:

InChI=1/C17H18ClFN2/c18-17-4-2-1-3-14(17)13-20-9-11-21(12-10-20)16-7-5-15(19)6-8-16/h1-8H,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.551 kcal/mol

Physical Properties
Molecular Weight: 304.796 g/mol	logS: -4.15619	SlogP: 4.0677	Reactive groups: 0

Topological Properties
Globularity: 0.101749	Sterimol/B1: 2.64719	Sterimol/B2: 3.48688	Sterimol/B3: 4.327
Sterimol/B4: 5.75954	Sterimol/L: 15.765

Surface and Volume Properties
Accessible surface: 524.504	Positive charged surface: 306.142	Negative charged surface: 218.362	Volume: 288.5
Hydrophobic surface: 504.254	Hydrophilic surface: 20.25

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules

MMs02644267
PUBCHEM-ZINC00239612