MMsINC Database Search


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

MMsINC code: MMs01627307

Type: Neutral
Formula: C₁₆H₁₉ClN₂O₂

SMILES:

Clc1ccc(CC)c(NC(=O)c2c(noc2C)C)c1CC

InChI:

InChI=1/C16H19ClN2O2/c1-5-11-7-8-13(17)12(6-2)15(11)18-16(20)14-9(3)19-21-10(14)4/h7-8H,5-6H2,1-4H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4077 kcal/mol

Physical Properties
Molecular Weight: 306.793 g/mol	logS: -4.71367	SlogP: 4.32188	Reactive groups: 0

Topological Properties
Globularity: 0.095729	Sterimol/B1: 2.41637	Sterimol/B2: 2.44739	Sterimol/B3: 3.71614
Sterimol/B4: 8.22802	Sterimol/L: 13.0203

Surface and Volume Properties
Accessible surface: 495.715	Positive charged surface: 248.108	Negative charged surface: 247.607	Volume: 291.5
Hydrophobic surface: 410.759	Hydrophilic surface: 84.956

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.