MMsINC Database Search


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

MMsINC code: MMs00501668

Type: Neutral
Formula: C₁₉H₁₅ClN₂O₂

SMILES:

Clc1ccccc1COc1ccc(cc1)C(=O)Nc1cccnc1

InChI:

InChI=1/C19H15ClN2O2/c20-18-6-2-1-4-15(18)13-24-17-9-7-14(8-10-17)19(23)22-16-5-3-11-21-12-16/h1-12H,13H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.167 kcal/mol

Physical Properties
Molecular Weight: 338.794 g/mol	logS: -4.6493	SlogP: 4.8327	Reactive groups: 0

Topological Properties
Globularity: 0.00593972	Sterimol/B1: 2.49245	Sterimol/B2: 2.74199	Sterimol/B3: 3.19602
Sterimol/B4: 6.18631	Sterimol/L: 20.3804

Surface and Volume Properties
Accessible surface: 590.312	Positive charged surface: 322.997	Negative charged surface: 267.315	Volume: 314.25
Hydrophobic surface: 532.535	Hydrophilic surface: 57.777

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.