MMsINC Database Search


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MMsINC code: MMs00725858

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

O(CCCCN1CCN(CC1)C)c1cc(ccc1)C=O

InChI:

InChI=1/C16H24N2O2/c1-17-8-10-18(11-9-17)7-2-3-12-20-16-6-4-5-15(13-16)14-19/h4-6,13-14H,2-3,7-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9298 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -1.78953	SlogP: 1.9055	Reactive groups: 1

Topological Properties
Globularity: 0.0211402	Sterimol/B1: 3.0998	Sterimol/B2: 3.25056	Sterimol/B3: 3.33718
Sterimol/B4: 4.77613	Sterimol/L: 19.9789

Surface and Volume Properties
Accessible surface: 573.117	Positive charged surface: 456.606	Negative charged surface: 116.512	Volume: 290.25
Hydrophobic surface: 500.887	Hydrophilic surface: 72.23

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00725859
CHEMBRIDGE-ZINC02845969