MMsINC Database Search


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MMsINC code: MMs02249917

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

O=C1NC(=O)N(CC)C1(C)c1ccccc1

InChI:

InChI=1/C12H14N2O2/c1-3-14-11(16)13-10(15)12(14,2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,13,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7873 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -2.45681	SlogP: 1.785	Reactive groups: 0

Topological Properties
Globularity: 0.320275	Sterimol/B1: 2.49516	Sterimol/B2: 2.50184	Sterimol/B3: 5.01622
Sterimol/B4: 6.03492	Sterimol/L: 11.2097

Surface and Volume Properties
Accessible surface: 406.603	Positive charged surface: 234.831	Negative charged surface: 171.773	Volume: 212.25
Hydrophobic surface: 262.154	Hydrophilic surface: 144.449

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.