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MMsINC code: MMs03217325

Type: Ionized
Formula: C₁₉H₂₅Cl₂N₂O₃-

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)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1887 kcal/mol

Physical Properties
Molecular Weight: 400.326 g/mol	logS: -4.15027	SlogP: 2.03417	Reactive groups: 1

Topological Properties
Globularity: 0.0687308	Sterimol/B1: 3.5923	Sterimol/B2: 3.97592	Sterimol/B3: 5.83745
Sterimol/B4: 7.24175	Sterimol/L: 18.7416

Surface and Volume Properties
Accessible surface: 689.081	Positive charged surface: 384.678	Negative charged surface: 304.402	Volume: 375.25
Hydrophobic surface: 432.417	Hydrophilic surface: 256.664

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs03217324
PUBCHEM-ZINC05161855