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MMsINC code: MMs01958540

Type: Neutral
Formula: C₂₁H₂₈N₂O₂

SMILES:

O(CCCCN1CCCCC1c1cccnc1)c1cc(OC)ccc1

InChI:

InChI=1/C21H28N2O2/c1-24-19-9-6-10-20(16-19)25-15-5-4-14-23-13-3-2-11-21(23)18-8-7-12-22-17-18/h6-10,12,16-17,21H,2-5,11,13-15H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8017 kcal/mol

Physical Properties
Molecular Weight: 340.467 g/mol	logS: -3.05098	SlogP: 4.5719	Reactive groups: 0

Topological Properties
Globularity: 0.0369645	Sterimol/B1: 2.87844	Sterimol/B2: 3.93067	Sterimol/B3: 5.65686
Sterimol/B4: 6.17578	Sterimol/L: 19.1153

Surface and Volume Properties
Accessible surface: 649.111	Positive charged surface: 498.025	Negative charged surface: 151.086	Volume: 357.375
Hydrophobic surface: 616.994	Hydrophilic surface: 32.117

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

MMs01958541
IBS-ZINC06624456