MMsINC Database Search


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

MMsINC code: MMs01724924

Type: Neutral
Formula: C₁₉H₁₇ClN₂O

SMILES:

Clc1cc2c(N(CC3CC3)C(=O)CN=C2c2ccccc2)cc1

InChI:

InChI=1/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.528 kcal/mol

Physical Properties
Molecular Weight: 324.811 g/mol	logS: -5.1604	SlogP: 3.934	Reactive groups: 0

Topological Properties
Globularity: 0.337101	Sterimol/B1: 3.11286	Sterimol/B2: 3.43899	Sterimol/B3: 6.56418
Sterimol/B4: 7.70308	Sterimol/L: 13.2515

Surface and Volume Properties
Accessible surface: 550.24	Positive charged surface: 300.969	Negative charged surface: 249.271	Volume: 309.875
Hydrophobic surface: 467.873	Hydrophilic surface: 82.367

Pharmacophoric Properties
Hydrogen bond donors: 0	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.