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MMsINC code: MMs02164774

Type: Neutral
Formula: C₂₂H₂₆N₄O

SMILES:

O(CC)c1ccccc1N1CCN(CC1)Cc1nc([nH]c1)-c1ccccc1

InChI:

InChI=1/C22H26N4O/c1-2-27-21-11-7-6-10-20(21)26-14-12-25(13-15-26)17-19-16-23-22(24-19)18-8-4-3-5-9-18/h3-11,16H,2,12-15,17H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.714 kcal/mol

Physical Properties
Molecular Weight: 362.477 g/mol	logS: -4.94731	SlogP: 4.064	Reactive groups: 0

Topological Properties
Globularity: 0.122528	Sterimol/B1: 2.31621	Sterimol/B2: 2.63731	Sterimol/B3: 7.29751
Sterimol/B4: 7.78308	Sterimol/L: 17.5708

Surface and Volume Properties
Accessible surface: 680.561	Positive charged surface: 472.964	Negative charged surface: 207.597	Volume: 370
Hydrophobic surface: 591.23	Hydrophilic surface: 89.331

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02164775
MAYBRIDGE-ZINC04302825