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MMsINC code: MMs01138704

Type: Neutral
Formula: C₂₂H₂₈N₄O

SMILES:

O=C(NCCC(C)C)c1n(nc(c1)-c1n(ccc1)C)-c1cc(ccc1C)C

InChI:

InChI=1/C22H28N4O/c1-15(2)10-11-23-22(27)21-14-18(19-7-6-12-25(19)5)24-26(21)20-13-16(3)8-9-17(20)4/h6-9,12-15H,10-11H2,1-5H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5041 kcal/mol

Physical Properties
Molecular Weight: 364.493 g/mol	logS: -4.73286	SlogP: 4.62974	Reactive groups: 0

Topological Properties
Globularity: 0.0814897	Sterimol/B1: 2.38081	Sterimol/B2: 3.09432	Sterimol/B3: 6.74265
Sterimol/B4: 7.28498	Sterimol/L: 17.9452

Surface and Volume Properties
Accessible surface: 650.172	Positive charged surface: 410.351	Negative charged surface: 239.821	Volume: 380.875
Hydrophobic surface: 535.742	Hydrophilic surface: 114.43

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.