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MMsINC code: MMs03939303

Type: Neutral
Formula: C₁₆H₂₆N₂O₃

SMILES:

O(CCOCCN1CCNCC1)c1ccccc1OCC

InChI:

InChI=1/C16H26N2O3/c1-2-20-15-5-3-4-6-16(15)21-14-13-19-12-11-18-9-7-17-8-10-18/h3-6,17H,2,7-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7427 kcal/mol

Physical Properties
Molecular Weight: 294.395 g/mol	logS: -1.76916	SlogP: 1.3859	Reactive groups: 0

Topological Properties
Globularity: 0.144136	Sterimol/B1: 2.18624	Sterimol/B2: 4.20717	Sterimol/B3: 4.83044
Sterimol/B4: 8.76119	Sterimol/L: 14.9982

Surface and Volume Properties
Accessible surface: 615.452	Positive charged surface: 507.678	Negative charged surface: 107.774	Volume: 304.75
Hydrophobic surface: 547.921	Hydrophilic surface: 67.531

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs03939304
SPECS-ZINC04568333