MMsINC Database Search


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MMsINC code: MMs00752308

Type: Neutral
Formula: C₁₈H₂₈N₂O₂

SMILES:

O=C(NCCCCC)c1ccc(cc1)C(=O)NCCCCC

InChI:

InChI=1/C18H28N2O2/c1-3-5-7-13-19-17(21)15-9-11-16(12-10-15)18(22)20-14-8-6-4-2/h9-12H,3-8,13-14H2,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9908 kcal/mol

Physical Properties
Molecular Weight: 304.434 g/mol	logS: -4.79598	SlogP: 3.5266	Reactive groups: 0

Topological Properties
Globularity: 0.00895133	Sterimol/B1: 2.37511	Sterimol/B2: 2.37678	Sterimol/B3: 2.51324
Sterimol/B4: 7.68125	Sterimol/L: 22.1099

Surface and Volume Properties
Accessible surface: 656.334	Positive charged surface: 468.57	Negative charged surface: 187.764	Volume: 330.875
Hydrophobic surface: 524.501	Hydrophilic surface: 131.833

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.