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MMsINC code: MMs00565588

Type: Neutral
Formula: C₂₂H₂₈N₄O

SMILES:

O(C)c1cc(ccc1)CNc1cc2nc(n(c2cc1)C)CN1CCCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.949 kcal/mol

Physical Properties
Molecular Weight: 364.493 g/mol	logS: -3.77075	SlogP: 5.0719	Reactive groups: 0

Topological Properties
Globularity: 0.0429538	Sterimol/B1: 2.3581	Sterimol/B2: 3.47782	Sterimol/B3: 4.33716
Sterimol/B4: 7.71518	Sterimol/L: 21.1996

Surface and Volume Properties
Accessible surface: 684.81	Positive charged surface: 521.928	Negative charged surface: 162.881	Volume: 376.375
Hydrophobic surface: 632.623	Hydrophilic surface: 52.187

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules

MMs00565589
CHEMBLOCK-ZINC04625752