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MMsINC code: MMs02836478

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₄

SMILES:

ClC1=C(Nc2cc(ccc2)C(OCC)=O)C(=O)N(CCc2ccccc2)C1=O

InChI:

InChI=1/C21H19ClN2O4/c1-2-28-21(27)15-9-6-10-16(13-15)23-18-17(22)19(25)24(20(18)26)12-11-14-7-4-3-5-8-14/h3-10,13,23H,2,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9786 kcal/mol

Physical Properties
Molecular Weight: 398.846 g/mol	logS: -5.72458	SlogP: 3.44597	Reactive groups: 1

Topological Properties
Globularity: 0.0708437	Sterimol/B1: 2.48688	Sterimol/B2: 4.06088	Sterimol/B3: 4.24582
Sterimol/B4: 10.2495	Sterimol/L: 17.4717

Surface and Volume Properties
Accessible surface: 680.778	Positive charged surface: 371.266	Negative charged surface: 309.513	Volume: 365.125
Hydrophobic surface: 542.69	Hydrophilic surface: 138.088

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.