MMsINC Database Search


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MMsINC code: MMs02771405

Type: Neutral
Formula: C₂₂H₁₇Cl₂N₃O

SMILES:

Clc1c(NC(=O)\C(=C\c2c3c(n(CC=C)c2C)cccc3)\C#N)cccc1Cl

InChI:

InChI=1/C22H17Cl2N3O/c1-3-11-27-14(2)17(16-7-4-5-10-20(16)27)12-15(13-25)22(28)26-19-9-6-8-18(23)21(19)24/h3-10,12H,1,11H2,2H3,(H,26,28)/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.12 kcal/mol

Physical Properties
Molecular Weight: 410.304 g/mol	logS: -6.70976	SlogP: 6.2546	Reactive groups: 0

Topological Properties
Globularity: 0.0252613	Sterimol/B1: 2.00653	Sterimol/B2: 3.29051	Sterimol/B3: 3.50174
Sterimol/B4: 8.49197	Sterimol/L: 19.1188

Surface and Volume Properties
Accessible surface: 649.987	Positive charged surface: 293.341	Negative charged surface: 353.599	Volume: 376.875
Hydrophobic surface: 516.254	Hydrophilic surface: 133.733

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.