MMsINC Database Search


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

MMsINC code: MMs00842936

Type: Neutral
Formula: C₁₆H₂₀ClFN₂O₂

SMILES:

Clc1cc(N2CC(CC2=O)C(=O)NCCC(C)C)ccc1F

InChI:

InChI=1/C16H20ClFN2O2/c1-10(2)5-6-19-16(22)11-7-15(21)20(9-11)12-3-4-14(18)13(17)8-12/h3-4,8,10-11H,5-7,9H2,1-2H3,(H,19,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2097 kcal/mol

Physical Properties
Molecular Weight: 326.799 g/mol	logS: -4.02948	SlogP: 2.9943	Reactive groups: 0

Topological Properties
Globularity: 0.0326605	Sterimol/B1: 1.969	Sterimol/B2: 3.54019	Sterimol/B3: 4.77303
Sterimol/B4: 4.86059	Sterimol/L: 18.9462

Surface and Volume Properties
Accessible surface: 579.626	Positive charged surface: 335.718	Negative charged surface: 243.908	Volume: 302.5
Hydrophobic surface: 462.959	Hydrophilic surface: 116.667

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.