MMsINC Database Search


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MMsINC code: MMs00648563

Type: Neutral
Formula: C₂₀H₂₀Cl₂N₂O₃

SMILES:

Clc1ccc(Cl)cc1NC(=O)c1ccc(OCC(=O)N2CCCCC2)cc1

InChI:

InChI=1/C20H20Cl2N2O3/c21-15-6-9-17(22)18(12-15)23-20(26)14-4-7-16(8-5-14)27-13-19(25)24-10-2-1-3-11-24/h4-9,12H,1-3,10-11,13H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4647 kcal/mol

Physical Properties
Molecular Weight: 407.297 g/mol	logS: -5.69456	SlogP: 4.637	Reactive groups: 0

Topological Properties
Globularity: 0.0138847	Sterimol/B1: 2.6827	Sterimol/B2: 2.71081	Sterimol/B3: 3.66449
Sterimol/B4: 7.57518	Sterimol/L: 20.8338

Surface and Volume Properties
Accessible surface: 663.619	Positive charged surface: 354.011	Negative charged surface: 309.608	Volume: 361
Hydrophobic surface: 590.24	Hydrophilic surface: 73.379

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: no related molecules available.