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MMsINC code: MMs03042849

Type: Neutral
Formula: C₂₀H₂₀Cl₂N₂O₃

SMILES:

Clc1cc(-c2[nH]c3c(c2CCCCN)c(ccc3Cl)C(O)=O)c(OC)cc1

InChI:

InChI=1/C20H20Cl2N2O3/c1-27-16-8-5-11(21)10-14(16)18-12(4-2-3-9-23)17-13(20(25)26)6-7-15(22)19(17)24-18/h5-8,10,24H,2-4,9,23H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4543 kcal/mol

Physical Properties
Molecular Weight: 407.297 g/mol	logS: -5.68825	SlogP: 5.12987	Reactive groups: 0

Topological Properties
Globularity: 0.295959	Sterimol/B1: 2.37984	Sterimol/B2: 3.77803	Sterimol/B3: 8.41336
Sterimol/B4: 9.0514	Sterimol/L: 13.7999

Surface and Volume Properties
Accessible surface: 645.443	Positive charged surface: 374.669	Negative charged surface: 265.385	Volume: 363.5
Hydrophobic surface: 491.996	Hydrophilic surface: 153.447

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.