MMsINC Database Search


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MMsINC code: MMs00169520

Type: Ionized
Formula: C₂₀H₁₅Cl₂N₂O₂-

SMILES:

Clc1cc(-n2c(C)c(cc2C)\C=N\c2ccc(cc2)C(=O)[O-])ccc1Cl

InChI:

InChI=1/C20H16Cl2N2O2/c1-12-9-15(11-23-16-5-3-14(4-6-16)20(25)26)13(2)24(12)17-7-8-18(21)19(22)10-17/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)=82.8401 kcal/mol

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

Topological Properties
Globularity: 0.0532403	Sterimol/B1: 2.37693	Sterimol/B2: 3.11606	Sterimol/B3: 4.15574
Sterimol/B4: 8.47388	Sterimol/L: 19.5883

Surface and Volume Properties
Accessible surface: 635.404	Positive charged surface: 275.036	Negative charged surface: 360.368	Volume: 347.75
Hydrophobic surface: 523.761	Hydrophilic surface: 111.643

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

search links for this molecule:

Parent related molecule:

MMs00169519
ASINEX-ZINC00799766