MMsINC Database Search


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MMsINC code: MMs00582824

Type: Neutral
Formula: C₂₀H₁₅ClN₂O₃

SMILES:

Clc1ccc(OCC(=O)Nc2ccc(cc2)C(=O)c2ccncc2)cc1

InChI:

InChI=1/C20H15ClN2O3/c21-16-3-7-18(8-4-16)26-13-19(24)23-17-5-1-14(2-6-17)20(25)15-9-11-22-12-10-15/h1-12H,13H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.199 kcal/mol

Physical Properties
Molecular Weight: 366.804 g/mol	logS: -4.98065	SlogP: 3.9835	Reactive groups: 0

Topological Properties
Globularity: 0.00983583	Sterimol/B1: 2.16022	Sterimol/B2: 2.68623	Sterimol/B3: 3.42228
Sterimol/B4: 5.87719	Sterimol/L: 22.2201

Surface and Volume Properties
Accessible surface: 634.126	Positive charged surface: 344.077	Negative charged surface: 290.048	Volume: 332.75
Hydrophobic surface: 524.619	Hydrophilic surface: 109.507

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.