MMsINC Database Search


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MMsINC code: MMs00553187

Type: Neutral
Formula: C₉H₁₆N₂O₂

SMILES:

O=C(NC1CC1)C(=O)NCC(C)C

InChI:

InChI=1/C9H16N2O2/c1-6(2)5-10-8(12)9(13)11-7-3-4-7/h6-7H,3-5H2,1-2H3,(H,10,12)(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6915 kcal/mol

Physical Properties
Molecular Weight: 184.239 g/mol	logS: -1.21881	SlogP: 0.0372	Reactive groups: 0

Topological Properties
Globularity: 0.0423847	Sterimol/B1: 2.07103	Sterimol/B2: 2.58238	Sterimol/B3: 3.35483
Sterimol/B4: 4.72144	Sterimol/L: 14.3185

Surface and Volume Properties
Accessible surface: 431.263	Positive charged surface: 291.388	Negative charged surface: 139.874	Volume: 192
Hydrophobic surface: 245.98	Hydrophilic surface: 185.283

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.