MMsINC Database Search


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MMsINC code: MMs03254621

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O(CCCCC)c1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H20N2O/c1-2-3-6-13-21-15-11-9-14(10-12-15)18-19-16-7-4-5-8-17(16)20-18/h4-5,7-12H,2-3,6,13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6668 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -6.10004	SlogP: 4.7989	Reactive groups: 0

Topological Properties
Globularity: 0.00684662	Sterimol/B1: 2.37499	Sterimol/B2: 2.37629	Sterimol/B3: 3.17084
Sterimol/B4: 5.7768	Sterimol/L: 20.7178

Surface and Volume Properties
Accessible surface: 578.429	Positive charged surface: 378.39	Negative charged surface: 200.039	Volume: 294.625
Hydrophobic surface: 513.593	Hydrophilic surface: 64.836

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