MMsINC Database Search


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

MMsINC code: MMs00120539

Type: Neutral
Formula: C₁₈H₂₀ClNO₂

SMILES:

Clc1cc(C(=O)N(Cc2ccccc2)C(C)C)c(OC)cc1

InChI:

InChI=1/C18H20ClNO2/c1-13(2)20(12-14-7-5-4-6-8-14)18(21)16-11-15(19)9-10-17(16)22-3/h4-11,13H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=251.529 kcal/mol

Physical Properties
Molecular Weight: 317.816 g/mol	logS: -4.63201	SlogP: 4.6658	Reactive groups: 0

Topological Properties
Globularity: 0.267811	Sterimol/B1: 2.38612	Sterimol/B2: 3.11218	Sterimol/B3: 5.54867
Sterimol/B4: 8.27385	Sterimol/L: 11.8489

Surface and Volume Properties
Accessible surface: 527.635	Positive charged surface: 315.4	Negative charged surface: 212.234	Volume: 304.75
Hydrophobic surface: 463.896	Hydrophilic surface: 63.739

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.