MMsINC Database Search


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MMsINC code: MMs03240699

Type: Neutral
Formula: C₂₂H₂₂N₄

SMILES:

n1nn(c2c1cccc2)C(Cc1ccccc1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C22H22N4/c1-25(2)19-14-12-18(13-15-19)22(16-17-8-4-3-5-9-17)26-21-11-7-6-10-20(21)23-24-26/h3-15,22H,16H2,1-2H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.686 kcal/mol

Physical Properties
Molecular Weight: 342.446 g/mol	logS: -4.57535	SlogP: 4.42487	Reactive groups: 0

Topological Properties
Globularity: 0.135172	Sterimol/B1: 2.71737	Sterimol/B2: 5.03609	Sterimol/B3: 5.1838
Sterimol/B4: 5.90308	Sterimol/L: 16.1443

Surface and Volume Properties
Accessible surface: 614.211	Positive charged surface: 387.369	Negative charged surface: 226.842	Volume: 353.375
Hydrophobic surface: 575.749	Hydrophilic surface: 38.462

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.