MMsINC Database Search


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MMsINC code: MMs00661799

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₄

SMILES:

Clc1cc(ccc1OC)C(=O)Nc1cc(OC)c(NC(=O)C(C)C)cc1

InChI:

InChI=1/C19H21ClN2O4/c1-11(2)18(23)22-15-7-6-13(10-17(15)26-4)21-19(24)12-5-8-16(25-3)14(20)9-12/h5-11H,1-4H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.378 kcal/mol

Physical Properties
Molecular Weight: 376.84 g/mol	logS: -4.80291	SlogP: 4.204	Reactive groups: 0

Topological Properties
Globularity: 0.0246202	Sterimol/B1: 2.07768	Sterimol/B2: 3.39989	Sterimol/B3: 4.82457
Sterimol/B4: 7.12449	Sterimol/L: 20.5599

Surface and Volume Properties
Accessible surface: 660.956	Positive charged surface: 429.521	Negative charged surface: 231.435	Volume: 347.25
Hydrophobic surface: 542.546	Hydrophilic surface: 118.41

Pharmacophoric Properties
Hydrogen bond donors: 2	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.