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MMsINC code: MMs01105939

Type: Neutral
Formula: C₂₀H₁₉Cl₄N₃O₂

SMILES:

Clc1cc(Cl)ccc1C(=O)N1CCN(CC1)CCNC(=O)c1ccc(Cl)cc1Cl

InChI:

InChI=1/C20H19Cl4N3O2/c21-13-1-3-15(17(23)11-13)19(28)25-5-6-26-7-9-27(10-8-26)20(29)16-4-2-14(22)12-18(16)24/h1-4,11-12H,5-10H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.935 kcal/mol

Physical Properties
Molecular Weight: 475.203 g/mol	logS: -6.34938	SlogP: 4.488	Reactive groups: 0

Topological Properties
Globularity: 0.0393204	Sterimol/B1: 2.85942	Sterimol/B2: 4.061	Sterimol/B3: 4.66668
Sterimol/B4: 6.46017	Sterimol/L: 22.2926

Surface and Volume Properties
Accessible surface: 714.399	Positive charged surface: 330.085	Negative charged surface: 384.314	Volume: 397.125
Hydrophobic surface: 654.219	Hydrophilic surface: 60.18

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

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Ions/Tautomers related molecules

MMs01105940
CHEMSTAR-ZINC04113238