MMsINC Database Search


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

MMsINC code: MMs00996949

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₂

SMILES:

Clc1cc(ccc1NC(=O)c1c(noc1C)-c1ccccc1)C

InChI:

InChI=1/C18H15ClN2O2/c1-11-8-9-15(14(19)10-11)20-18(22)16-12(2)23-21-17(16)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4615 kcal/mol

Physical Properties
Molecular Weight: 326.783 g/mol	logS: -5.918	SlogP: 4.86414	Reactive groups: 0

Topological Properties
Globularity: 0.0785702	Sterimol/B1: 2.94432	Sterimol/B2: 4.96318	Sterimol/B3: 5.01643
Sterimol/B4: 7.47513	Sterimol/L: 14.4663

Surface and Volume Properties
Accessible surface: 563.599	Positive charged surface: 262.784	Negative charged surface: 300.815	Volume: 303.375
Hydrophobic surface: 508.911	Hydrophilic surface: 54.688

Pharmacophoric Properties
Hydrogen bond donors: 1	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.