MMsINC Database Search


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

MMsINC code: MMs03632042

Type: Neutral
Formula: C₁₇H₂₂Cl₂N₂O₃

SMILES:

Clc1cc(Cl)ccc1OCCCC(=O)NNC(=O)C1CCCCC1

InChI:

InChI=1/C17H22Cl2N2O3/c18-13-8-9-15(14(19)11-13)24-10-4-7-16(22)20-21-17(23)12-5-2-1-3-6-12/h8-9,11-12H,1-7,10H2,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2025 kcal/mol

Physical Properties
Molecular Weight: 373.28 g/mol	logS: -5.29911	SlogP: 3.8801	Reactive groups: 0

Topological Properties
Globularity: 0.014273	Sterimol/B1: 2.5285	Sterimol/B2: 2.70291	Sterimol/B3: 3.33173
Sterimol/B4: 6.34822	Sterimol/L: 22.4137

Surface and Volume Properties
Accessible surface: 652.175	Positive charged surface: 373.967	Negative charged surface: 278.208	Volume: 336
Hydrophobic surface: 554.229	Hydrophilic surface: 97.946

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.