MMsINC Database Search


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MMsINC code: MMs02379719

Type: Neutral
Formula: C₁₆H₂₀N₂

SMILES:

n1c2c(ccc1CCC1NCCCC1)cccc2

InChI:

InChI=1/C16H20N2/c1-2-7-16-13(5-1)8-9-15(18-16)11-10-14-6-3-4-12-17-14/h1-2,5,7-9,14,17H,3-4,6,10-12H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8215 kcal/mol

Physical Properties
Molecular Weight: 240.35 g/mol	logS: -2.88423	SlogP: 3.30947	Reactive groups: 0

Topological Properties
Globularity: 0.0330547	Sterimol/B1: 2.77972	Sterimol/B2: 3.55924	Sterimol/B3: 3.63888
Sterimol/B4: 4.91241	Sterimol/L: 16.2089

Surface and Volume Properties
Accessible surface: 501.803	Positive charged surface: 345.366	Negative charged surface: 150.901	Volume: 258.375
Hydrophobic surface: 473.968	Hydrophilic surface: 27.835

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02379720
NCID-ZINC02045648