MMsINC Database Search


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MMsINC code: MMs00564272

Type: Neutral
Formula: C₂₂H₂₄N₄

SMILES:

N(=C1C=CC(=Nc2ccc(N(C)C)cc2)C=C1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C22H24N4/c1-25(2)21-13-9-19(10-14-21)23-17-5-7-18(8-6-17)24-20-11-15-22(16-12-20)26(3)4/h5-16H,1-4H3/b23-17-,24-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.621 kcal/mol

Physical Properties
Molecular Weight: 344.462 g/mol	logS: -5.1058	SlogP: 4.7898	Reactive groups: 0

Topological Properties
Globularity: 0.069101	Sterimol/B1: 2.36101	Sterimol/B2: 2.46697	Sterimol/B3: 4.97911
Sterimol/B4: 9.31872	Sterimol/L: 17.7843

Surface and Volume Properties
Accessible surface: 655.492	Positive charged surface: 476.127	Negative charged surface: 179.365	Volume: 362.625
Hydrophobic surface: 620.438	Hydrophilic surface: 35.054

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.