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MMsINC code: MMs01931380

Type: Neutral
Formula: C₂₂H₂₆N₄O₂

SMILES:

O1CCN(CC1)CCc1nc2cc(NC(=O)c3ccccc3C)ccc2n1C

InChI:

InChI=1/C22H26N4O2/c1-16-5-3-4-6-18(16)22(27)23-17-7-8-20-19(15-17)24-21(25(20)2)9-10-26-11-13-28-14-12-26/h3-8,15H,9-14H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.598 kcal/mol

Physical Properties
Molecular Weight: 378.476 g/mol	logS: -4.19872	SlogP: 3.36789	Reactive groups: 0

Topological Properties
Globularity: 0.0285437	Sterimol/B1: 2.43179	Sterimol/B2: 3.26911	Sterimol/B3: 3.61776
Sterimol/B4: 8.3968	Sterimol/L: 20.4224

Surface and Volume Properties
Accessible surface: 676.545	Positive charged surface: 490.839	Negative charged surface: 185.706	Volume: 374.75
Hydrophobic surface: 611.318	Hydrophilic surface: 65.227

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

MMs01931381
IBS-ZINC05209894