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MMsINC code: MMs01976393

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₂

SMILES:

Clc1cc(C)c(Nc2cc(nc3c2cc(cc3)C(O)=O)C)cc1

InChI:

InChI=1/C18H15ClN2O2/c1-10-7-13(19)4-6-15(10)21-17-8-11(2)20-16-5-3-12(18(22)23)9-14(16)17/h3-9H,1-2H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.397 kcal/mol

Physical Properties
Molecular Weight: 326.783 g/mol	logS: -4.77129	SlogP: 4.94684	Reactive groups: 0

Topological Properties
Globularity: 0.0770513	Sterimol/B1: 2.22544	Sterimol/B2: 2.63035	Sterimol/B3: 5.0372
Sterimol/B4: 9.05631	Sterimol/L: 15.1455

Surface and Volume Properties
Accessible surface: 555.347	Positive charged surface: 281.921	Negative charged surface: 267.834	Volume: 299.375
Hydrophobic surface: 437.007	Hydrophilic surface: 118.34

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01976394
IFLAB-ZINC00151367