MMsINC Database Search


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MMsINC code: MMs00821491

Type: Neutral
Formula: C₁₆H₂₆N₂O

SMILES:

O(C)c1ccccc1CNC1CCN(CC1)CCC

InChI:

InChI=1/C16H26N2O/c1-3-10-18-11-8-15(9-12-18)17-13-14-6-4-5-7-16(14)19-2/h4-7,15,17H,3,8-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9301 kcal/mol

Physical Properties
Molecular Weight: 262.397 g/mol	logS: -2.15501	SlogP: 2.9256	Reactive groups: 0

Topological Properties
Globularity: 0.0346867	Sterimol/B1: 3.17671	Sterimol/B2: 3.18169	Sterimol/B3: 4.45711
Sterimol/B4: 5.40482	Sterimol/L: 17.2089

Surface and Volume Properties
Accessible surface: 553.889	Positive charged surface: 440.37	Negative charged surface: 113.519	Volume: 289.625
Hydrophobic surface: 508.918	Hydrophilic surface: 44.971

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00821492
CHEMBRIDGE-ZINC04989338