MMsINC Database Search


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MMsINC code: MMs02890534

Type: Neutral
Formula: C₈H₁₄N₂O₂

SMILES:

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

InChI:

InChI=1/C8H14N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4-6H,1-3H3,(H,9,12)(H,10,11)/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.344 kcal/mol

Physical Properties
Molecular Weight: 170.212 g/mol	logS: -1.14248	SlogP: -0.3545	Reactive groups: 0

Topological Properties
Globularity: 0.216267	Sterimol/B1: 3.43405	Sterimol/B2: 3.55504	Sterimol/B3: 3.65019
Sterimol/B4: 4.17897	Sterimol/L: 10.5333

Surface and Volume Properties
Accessible surface: 347.095	Positive charged surface: 235.437	Negative charged surface: 111.658	Volume: 165.875
Hydrophobic surface: 179.834	Hydrophilic surface: 167.261

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.