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MMsINC code: MMs03920912

Type: Neutral
Formula: C₁₈H₂₀Cl₂N₂O₄

SMILES:

Clc1nc(Cl)ccc1C1C(C(OCC)=O)C(=NC(C)=C1C(OCC)=O)C

InChI:

InChI=1/C18H20Cl2N2O4/c1-5-25-17(23)13-9(3)21-10(4)14(18(24)26-6-2)15(13)11-7-8-12(19)22-16(11)20/h7-8,13,15H,5-6H2,1-4H3/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5044 kcal/mol

Physical Properties
Molecular Weight: 399.274 g/mol	logS: -4.52531	SlogP: 3.9629	Reactive groups: 0

Topological Properties
Globularity: 0.257999	Sterimol/B1: 2.69708	Sterimol/B2: 3.02303	Sterimol/B3: 7.86446
Sterimol/B4: 8.43191	Sterimol/L: 15.2946

Surface and Volume Properties
Accessible surface: 608.305	Positive charged surface: 357.578	Negative charged surface: 250.727	Volume: 348.75
Hydrophobic surface: 497.012	Hydrophilic surface: 111.293

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03920913
SIAL-ZINC04542776