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MMsINC code: MMs01958631

Type: Neutral
Formula: C₂₀H₂₆N₂O₂

SMILES:

O(CCCN1CCCCC1c1cccnc1)c1cc(OC)ccc1

InChI:

InChI=1/C20H26N2O2/c1-23-18-8-4-9-19(15-18)24-14-6-13-22-12-3-2-10-20(22)17-7-5-11-21-16-17/h4-5,7-9,11,15-16,20H,2-3,6,10,12-14H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6917 kcal/mol

Physical Properties
Molecular Weight: 326.44 g/mol	logS: -2.84921	SlogP: 4.1818	Reactive groups: 0

Topological Properties
Globularity: 0.0454825	Sterimol/B1: 3.17653	Sterimol/B2: 3.78001	Sterimol/B3: 5.03148
Sterimol/B4: 6.77303	Sterimol/L: 18.0433

Surface and Volume Properties
Accessible surface: 625.502	Positive charged surface: 472.908	Negative charged surface: 152.594	Volume: 339.625
Hydrophobic surface: 593.311	Hydrophilic surface: 32.191

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01958632
IBS-ZINC06624524