MMsINC Database Search


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MMsINC code: MMs00274214

Type: Neutral
Formula: C₁₆H₂₆N₂O₂

SMILES:

O1CCN(CC1)CCCNCc1ccccc1OCC

InChI:

InChI=1/C16H26N2O2/c1-2-20-16-7-4-3-6-15(16)14-17-8-5-9-18-10-12-19-13-11-18/h3-4,6-7,17H,2,5,8-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7911 kcal/mol

Physical Properties
Molecular Weight: 278.396 g/mol	logS: -1.89411	SlogP: 2.1636	Reactive groups: 0

Topological Properties
Globularity: 0.0715005	Sterimol/B1: 2.28824	Sterimol/B2: 3.5293	Sterimol/B3: 3.84719
Sterimol/B4: 8.74803	Sterimol/L: 16.5523

Surface and Volume Properties
Accessible surface: 579.461	Positive charged surface: 461.018	Negative charged surface: 118.443	Volume: 297.625
Hydrophobic surface: 524.417	Hydrophilic surface: 55.044

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

MMs00274215
ASINEX-ZINC02511860