MMsINC Database Search


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

MMsINC code: MMs00764111

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₂

SMILES:

Clc1ccccc1CNC(=O)C(=O)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C18H15ClN2O2/c1-11-16(13-7-3-5-9-15(13)21-11)17(22)18(23)20-10-12-6-2-4-8-14(12)19/h2-9,21H,10H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6668 kcal/mol

Physical Properties
Molecular Weight: 326.783 g/mol	logS: -4.96784	SlogP: 3.89522	Reactive groups: 0

Topological Properties
Globularity: 0.0352867	Sterimol/B1: 2.21356	Sterimol/B2: 3.33036	Sterimol/B3: 3.57337
Sterimol/B4: 8.36417	Sterimol/L: 16.8105

Surface and Volume Properties
Accessible surface: 573.472	Positive charged surface: 282.912	Negative charged surface: 286.279	Volume: 301.5
Hydrophobic surface: 478.384	Hydrophilic surface: 95.088

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.