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MMsINC code: MMs00873479

Type: Neutral
Formula: C₂₄H₂₁ClN₂O₃

SMILES:

Clc1cc(ccc1)-c1nc([nH]c1-c1ccccc1)-c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C24H21ClN2O3/c1-28-19-13-17(14-20(29-2)23(19)30-3)24-26-21(15-8-5-4-6-9-15)22(27-24)16-10-7-11-18(25)12-16/h4-14H,1-3H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.489 kcal/mol

Physical Properties
Molecular Weight: 420.896 g/mol	logS: -8.35055	SlogP: 6.0899	Reactive groups: 0

Topological Properties
Globularity: 0.0381256	Sterimol/B1: 3.26293	Sterimol/B2: 3.36348	Sterimol/B3: 3.49898
Sterimol/B4: 9.48197	Sterimol/L: 16.7846

Surface and Volume Properties
Accessible surface: 706.116	Positive charged surface: 463.323	Negative charged surface: 242.793	Volume: 395.375
Hydrophobic surface: 667.447	Hydrophilic surface: 38.669

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.