MMsINC Database Search


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MMsINC code: MMs00079236

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

O=C(CN1CCCCC1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C16H20N2O/c1-12-16(13-7-3-4-8-14(13)17-12)15(19)11-18-9-5-2-6-10-18/h3-4,7-8,17H,2,5-6,9-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2968 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -2.94512	SlogP: 3.14492	Reactive groups: 0

Topological Properties
Globularity: 0.0609791	Sterimol/B1: 2.14325	Sterimol/B2: 3.02086	Sterimol/B3: 3.86107
Sterimol/B4: 8.39858	Sterimol/L: 14.5499

Surface and Volume Properties
Accessible surface: 500.762	Positive charged surface: 336.798	Negative charged surface: 159.143	Volume: 264.625
Hydrophobic surface: 448.28	Hydrophilic surface: 52.482

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00079237
ASINEX-ZINC00126137