MMsINC Database Search


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

MMsINC code: MMs00738143

Type: Neutral
Formula: C₁₇H₂₅Cl₂NO

SMILES:

Clc1cc(Cl)ccc1OCCCCCCN1CCCCC1

InChI:

InChI=1/C17H25Cl2NO/c18-15-8-9-17(16(19)14-15)21-13-7-2-1-4-10-20-11-5-3-6-12-20/h8-9,14H,1-7,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5663 kcal/mol

Physical Properties
Molecular Weight: 330.299 g/mol	logS: -4.36296	SlogP: 5.4185	Reactive groups: 0

Topological Properties
Globularity: 0.0205768	Sterimol/B1: 2.53328	Sterimol/B2: 2.89294	Sterimol/B3: 3.52814
Sterimol/B4: 6.41369	Sterimol/L: 20.7523

Surface and Volume Properties
Accessible surface: 627.805	Positive charged surface: 401.882	Negative charged surface: 225.923	Volume: 325.25
Hydrophobic surface: 624.583	Hydrophilic surface: 3.222

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00738144
CHEMBRIDGE-ZINC02897724