MMsINC Database Search


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MMsINC code: MMs02850808

Type: Neutral
Formula: C₈H₁₈N₂O₂

SMILES:

OC(=O)C(NCC(N)(C)C)(C)C

InChI:

InChI=1/C8H18N2O2/c1-7(2,9)5-10-8(3,4)6(11)12/h10H,5,9H2,1-4H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1802 kcal/mol

Physical Properties
Molecular Weight: 174.244 g/mol	logS: -0.35352	SlogP: 0.1765	Reactive groups: 0

Topological Properties
Globularity: 0.240668	Sterimol/B1: 2.57946	Sterimol/B2: 3.34692	Sterimol/B3: 3.84573
Sterimol/B4: 4.97524	Sterimol/L: 11.1328

Surface and Volume Properties
Accessible surface: 384.367	Positive charged surface: 264.52	Negative charged surface: 119.847	Volume: 184.625
Hydrophobic surface: 180.474	Hydrophilic surface: 203.893

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.