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MMsINC code: MMs01847197

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1nn(c2nc3c(cc(cc3)C)cc12)CCC

InChI:

InChI=1/C22H22N4O2/c1-4-11-26-21-18(13-16-12-14(2)5-10-19(16)23-21)20(25-26)24-22(27)15-6-8-17(28-3)9-7-15/h5-10,12-13H,4,11H2,1-3H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5337 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -6.72174	SlogP: 4.83022	Reactive groups: 0

Topological Properties
Globularity: 0.0152195	Sterimol/B1: 2.21183	Sterimol/B2: 2.46659	Sterimol/B3: 3.27178
Sterimol/B4: 12.3798	Sterimol/L: 18.2706

Surface and Volume Properties
Accessible surface: 676.446	Positive charged surface: 442.225	Negative charged surface: 223.853	Volume: 367.375
Hydrophobic surface: 572.666	Hydrophilic surface: 103.78

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.