MMsINC Database Search


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MMsINC code: MMs02858857

Type: Neutral
Formula: C₁₁H₁₆N₂O₂

SMILES:

OC(C(NC(=O)N)c1ccccc1)(C)C

InChI:

InChI=1/C11H16N2O2/c1-11(2,15)9(13-10(12)14)8-6-4-3-5-7-8/h3-7,9,15H,1-2H3,(H3,12,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5664 kcal/mol

Physical Properties
Molecular Weight: 208.261 g/mol	logS: -1.9301	SlogP: 1.2624	Reactive groups: 0

Topological Properties
Globularity: 0.205748	Sterimol/B1: 3.27017	Sterimol/B2: 3.49652	Sterimol/B3: 3.7736
Sterimol/B4: 5.88904	Sterimol/L: 11.5939

Surface and Volume Properties
Accessible surface: 414.366	Positive charged surface: 264.694	Negative charged surface: 149.672	Volume: 206.125
Hydrophobic surface: 245.297	Hydrophilic surface: 169.069

Pharmacophoric Properties
Hydrogen bond donors: 3	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.