MMsINC Database Search


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

MMsINC code: MMs03027084

Type: Neutral
Formula: C₁₆H₂₄Cl₂N₂O₂

SMILES:

Clc1cccc(Cl)c1OC(C(=O)NCCN(CC)CC)(C)C

InChI:

InChI=1/C16H24Cl2N2O2/c1-5-20(6-2)11-10-19-15(21)16(3,4)22-14-12(17)8-7-9-13(14)18/h7-9H,5-6,10-11H2,1-4H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.147 kcal/mol

Physical Properties
Molecular Weight: 347.286 g/mol	logS: -4.28314	SlogP: 3.6088	Reactive groups: 0

Topological Properties
Globularity: 0.045874	Sterimol/B1: 3.01928	Sterimol/B2: 3.20876	Sterimol/B3: 4.31121
Sterimol/B4: 5.98384	Sterimol/L: 17.5976

Surface and Volume Properties
Accessible surface: 597.861	Positive charged surface: 346.131	Negative charged surface: 251.73	Volume: 326.25
Hydrophobic surface: 488.013	Hydrophilic surface: 109.848

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs03027085
PUBCHEM-ZINC03629933