MMsINC Database Search


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MMsINC code: MMs01681497

Type: Neutral
Formula: C₁₆H₂₆N₂O₂

SMILES:

OCC(NCC(=O)Nc1c(cccc1C)C(C)C)CC

InChI:

InChI=1/C16H26N2O2/c1-5-13(10-19)17-9-15(20)18-16-12(4)7-6-8-14(16)11(2)3/h6-8,11,13,17,19H,5,9-10H2,1-4H3,(H,18,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5619 kcal/mol

Physical Properties
Molecular Weight: 278.396 g/mol	logS: -3.03173	SlogP: 2.41742	Reactive groups: 0

Topological Properties
Globularity: 0.0646487	Sterimol/B1: 3.13138	Sterimol/B2: 3.26167	Sterimol/B3: 3.71951
Sterimol/B4: 7.15631	Sterimol/L: 14.9236

Surface and Volume Properties
Accessible surface: 560.344	Positive charged surface: 397.824	Negative charged surface: 162.52	Volume: 297.875
Hydrophobic surface: 413.705	Hydrophilic surface: 146.639

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.