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MMsINC code: MMs01854474

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O(C)c1cc2c(nc3n(nc(NC(=O)c4ccccc4)c3c2)CCCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1374 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -6.76304	SlogP: 4.9119	Reactive groups: 0

Topological Properties
Globularity: 0.0289113	Sterimol/B1: 2.09216	Sterimol/B2: 2.5003	Sterimol/B3: 4.38152
Sterimol/B4: 12.8585	Sterimol/L: 17.8044

Surface and Volume Properties
Accessible surface: 673.985	Positive charged surface: 441.376	Negative charged surface: 222.772	Volume: 364.875
Hydrophobic surface: 572.065	Hydrophilic surface: 101.92

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.