MMsINC Database Search


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MMsINC code: MMs01376622

Type: Neutral
Formula: C₁₆H₂₂N₂O

SMILES:

O=C(CNCCC(C)C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C16H22N2O/c1-11(2)8-9-17-10-15(19)16-12(3)18-14-7-5-4-6-13(14)16/h4-7,11,17-18H,8-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3427 kcal/mol

Physical Properties
Molecular Weight: 258.365 g/mol	logS: -3.61944	SlogP: 3.29472	Reactive groups: 0

Topological Properties
Globularity: 0.0412971	Sterimol/B1: 2.24028	Sterimol/B2: 3.51772	Sterimol/B3: 3.5844
Sterimol/B4: 8.27399	Sterimol/L: 16.5346

Surface and Volume Properties
Accessible surface: 542.981	Positive charged surface: 352.917	Negative charged surface: 185.244	Volume: 279.5
Hydrophobic surface: 429.01	Hydrophilic surface: 113.971

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.