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MMsINC code: MMs00534818

Type: Tautomer
Formula: C₂₂H₁₈Cl₂N₄

SMILES:

Clc1cc(Cl)ccc1-c1[nH]c2cc(\N=C\c3ccc(N(C)C)cc3)ccc2n1

InChI:

InChI=1/C22H18Cl2N4/c1-28(2)17-7-3-14(4-8-17)13-25-16-6-10-20-21(12-16)27-22(26-20)18-9-5-15(23)11-19(18)24/h3-13H,1-2H3,(H,26,27)/b25-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.134 kcal/mol

Physical Properties
Molecular Weight: 409.32 g/mol	logS: -7.81097	SlogP: 6.3533	Reactive groups: 0

Topological Properties
Globularity: 0.0135525	Sterimol/B1: 2.51654	Sterimol/B2: 3.89842	Sterimol/B3: 4.37792
Sterimol/B4: 4.57919	Sterimol/L: 23.4391

Surface and Volume Properties
Accessible surface: 683.362	Positive charged surface: 383.942	Negative charged surface: 299.42	Volume: 376
Hydrophobic surface: 642.423	Hydrophilic surface: 40.939

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs00534817
CHEMBLOCK-ZINC02996118