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MMsINC code: MMs00266599

Type: Ionized
Formula: C₂₀H₁₅Cl₂N₂O₂-

SMILES:

Clc1ccc(\N=C\c2cc(n(c2C)-c2ccc(Cl)cc2)C)cc1C(=O)[O-]

InChI:

InChI=1/C20H16Cl2N2O2/c1-12-9-14(13(2)24(12)17-6-3-15(21)4-7-17)11-23-16-5-8-19(22)18(10-16)20(25)26/h3-11H,1-2H3,(H,25,26)/p-1/b23-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5076 kcal/mol

Physical Properties
Molecular Weight: 386.258 g/mol	logS: -5.79592	SlogP: 4.51504	Reactive groups: 0

Topological Properties
Globularity: 0.0746661	Sterimol/B1: 2.38586	Sterimol/B2: 4.17949	Sterimol/B3: 4.68739
Sterimol/B4: 7.33362	Sterimol/L: 19.3855

Surface and Volume Properties
Accessible surface: 634.415	Positive charged surface: 271.005	Negative charged surface: 363.41	Volume: 345.75
Hydrophobic surface: 529.405	Hydrophilic surface: 105.01

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00266598
ASINEX-ZINC02262434