MMsINC Database Search


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MMsINC code: MMs00461322

Type: Neutral
Formula: C₁₀H₁₈N₂O₂

SMILES:

O=C1NC(C(C)C)C(=O)NC1C(C)C

InChI:

InChI=1/C10H18N2O2/c1-5(2)7-9(13)12-8(6(3)4)10(14)11-7/h5-8H,1-4H3,(H,11,14)(H,12,13)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9245 kcal/mol

Physical Properties
Molecular Weight: 198.266 g/mol	logS: -1.54602	SlogP: 0.2816	Reactive groups: 0

Topological Properties
Globularity: 0.221649	Sterimol/B1: 2.58994	Sterimol/B2: 2.86334	Sterimol/B3: 3.90319
Sterimol/B4: 5.18239	Sterimol/L: 10.4848

Surface and Volume Properties
Accessible surface: 394.923	Positive charged surface: 264.759	Negative charged surface: 130.165	Volume: 203
Hydrophobic surface: 218.164	Hydrophilic surface: 176.759

Pharmacophoric Properties
Hydrogen bond donors: 2	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.