MMsINC Database Search


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

MMsINC code: MMs03217324

Type: Neutral
Formula: C₁₉H₂₆Cl₂N₂O₃

SMILES:

ClCCN(CCCl)c1ccc(cc1)CCCC(=O)N1CCCC1C(O)=O

InChI:

InChI=1/C19H26Cl2N2O3/c20-10-13-22(14-11-21)16-8-6-15(7-9-16)3-1-5-18(24)23-12-2-4-17(23)19(25)26/h6-9,17H,1-5,10-14H2,(H,25,26)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6973 kcal/mol

Physical Properties
Molecular Weight: 401.334 g/mol	logS: -3.88982	SlogP: 3.36887	Reactive groups: 1

Topological Properties
Globularity: 0.0724407	Sterimol/B1: 3.09336	Sterimol/B2: 4.18612	Sterimol/B3: 4.8216
Sterimol/B4: 7.24567	Sterimol/L: 18.858

Surface and Volume Properties
Accessible surface: 691.159	Positive charged surface: 409.756	Negative charged surface: 281.403	Volume: 374.25
Hydrophobic surface: 430.207	Hydrophilic surface: 260.952

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03217325
PUBCHEM-ZINC05161855