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MMsINC code: MMs00797071

Type: Neutral
Formula: C₁₇H₂₈N₂O₂

SMILES:

O1CCN(CC1)CCCNCc1ccccc1OCCC

InChI:

InChI=1/C17H28N2O2/c1-2-12-21-17-7-4-3-6-16(17)15-18-8-5-9-19-10-13-20-14-11-19/h3-4,6-7,18H,2,5,8-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7827 kcal/mol

Physical Properties
Molecular Weight: 292.423 g/mol	logS: -2.09588	SlogP: 2.5537	Reactive groups: 0

Topological Properties
Globularity: 0.0686371	Sterimol/B1: 2.46729	Sterimol/B2: 3.65013	Sterimol/B3: 3.76562
Sterimol/B4: 9.89516	Sterimol/L: 16.1917

Surface and Volume Properties
Accessible surface: 612.931	Positive charged surface: 489.685	Negative charged surface: 123.246	Volume: 313.75
Hydrophobic surface: 558.81	Hydrophilic surface: 54.121

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

MMs00797072
CHEMBRIDGE-ZINC04839100