MMsINC Database Search


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

MMsINC code: MMs02139170

Type: Neutral
Formula: C₁₆H₁₈Cl₂N₂O₂

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)NCC(C)(C)C

InChI:

InChI=1/C16H18Cl2N2O2/c1-9-12(15(21)19-8-16(2,3)4)14(20-22-9)13-10(17)6-5-7-11(13)18/h5-7H,8H2,1-4H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6071 kcal/mol

Physical Properties
Molecular Weight: 341.238 g/mol	logS: -5.28703	SlogP: 4.73272	Reactive groups: 0

Topological Properties
Globularity: 0.189393	Sterimol/B1: 2.44088	Sterimol/B2: 4.59679	Sterimol/B3: 4.87828
Sterimol/B4: 9.55589	Sterimol/L: 12.02

Surface and Volume Properties
Accessible surface: 546.946	Positive charged surface: 267.57	Negative charged surface: 279.376	Volume: 308.25
Hydrophobic surface: 461.462	Hydrophilic surface: 85.484

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.