MMsINC Database Search


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MMsINC code: MMs01287892

Type: Neutral
Formula: C₂₂H₁₇Cl₂N₃O

SMILES:

Clc1cc(Cl)ccc1Cn1c2c(nc1CNC(=O)c1ccccc1)cccc2

InChI:

InChI=1/C22H17Cl2N3O/c23-17-11-10-16(18(24)12-17)14-27-20-9-5-4-8-19(20)26-21(27)13-25-22(28)15-6-2-1-3-7-15/h1-12H,13-14H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9946 kcal/mol

Physical Properties
Molecular Weight: 410.304 g/mol	logS: -6.68092	SlogP: 5.8542	Reactive groups: 0

Topological Properties
Globularity: 0.0942254	Sterimol/B1: 2.99567	Sterimol/B2: 4.97668	Sterimol/B3: 5.45099
Sterimol/B4: 8.166	Sterimol/L: 15.3726

Surface and Volume Properties
Accessible surface: 639.273	Positive charged surface: 291.773	Negative charged surface: 347.501	Volume: 367.375
Hydrophobic surface: 563.77	Hydrophilic surface: 75.503

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.