MMsINC Database Search


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

MMsINC code: MMs02672326

Type: Neutral
Formula: C₁₃H₁₉ClN₂O

SMILES:

Clc1ccc(NC(=O)N(C(C)C)C(C)C)cc1

InChI:

InChI=1/C13H19ClN2O/c1-9(2)16(10(3)4)13(17)15-12-7-5-11(14)6-8-12/h5-10H,1-4H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4723 kcal/mol

Physical Properties
Molecular Weight: 254.761 g/mol	logS: -3.36533	SlogP: 3.9907	Reactive groups: 0

Topological Properties
Globularity: 0.133152	Sterimol/B1: 2.36824	Sterimol/B2: 3.38098	Sterimol/B3: 5.23621
Sterimol/B4: 5.42625	Sterimol/L: 14.2027

Surface and Volume Properties
Accessible surface: 479.781	Positive charged surface: 256.821	Negative charged surface: 222.96	Volume: 253.25
Hydrophobic surface: 386.497	Hydrophilic surface: 93.284

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