MMsINC Database Search


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MMsINC code: MMs00628749

Type: Neutral
Formula: C₁₆H₃₀N₂O₂

SMILES:

O=C(N1CC(N(CC1C)C(=O)CC(C)C)C)CC(C)C

InChI:

InChI=1/C16H30N2O2/c1-11(2)7-15(19)17-9-14(6)18(10-13(17)5)16(20)8-12(3)4/h11-14H,7-10H2,1-6H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6941 kcal/mol

Physical Properties
Molecular Weight: 282.428 g/mol	logS: -3.0061	SlogP: 2.5264	Reactive groups: 0

Topological Properties
Globularity: 0.0653167	Sterimol/B1: 2.23396	Sterimol/B2: 3.16873	Sterimol/B3: 3.76979
Sterimol/B4: 6.76215	Sterimol/L: 17.0132

Surface and Volume Properties
Accessible surface: 549.01	Positive charged surface: 414.479	Negative charged surface: 134.531	Volume: 308.875
Hydrophobic surface: 409.037	Hydrophilic surface: 139.973

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.