MMsINC Database Search


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MMsINC code: MMs01853278

Type: Neutral
Formula: C₂₂H₂₂N₄

SMILES:

n1c2nc3c(nc2n(c1-c1ccccc1C)C1CCCCC1)cccc3

InChI:

InChI=1/C22H22N4/c1-15-9-5-6-12-17(15)21-25-20-22(26(21)16-10-3-2-4-11-16)24-19-14-8-7-13-18(19)23-20/h5-9,12-14,16H,2-4,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7066 kcal/mol

Physical Properties
Molecular Weight: 342.446 g/mol	logS: -8.10263	SlogP: 5.55562	Reactive groups: 0

Topological Properties
Globularity: 0.103491	Sterimol/B1: 2.39354	Sterimol/B2: 2.79695	Sterimol/B3: 4.72121
Sterimol/B4: 9.91153	Sterimol/L: 16.0284

Surface and Volume Properties
Accessible surface: 593.444	Positive charged surface: 376.187	Negative charged surface: 217.257	Volume: 347
Hydrophobic surface: 542.659	Hydrophilic surface: 50.785

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.