MMsINC Database Search


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MMsINC code: MMs01740895

Type: Neutral
Formula: C₁₂H₁₈N₂O₂

SMILES:

OC(CC)(CC)C(=O)NNc1ccccc1

InChI:

InChI=1/C12H18N2O2/c1-3-12(16,4-2)11(15)14-13-10-8-6-5-7-9-10/h5-9,13,16H,3-4H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6823 kcal/mol

Physical Properties
Molecular Weight: 222.288 g/mol	logS: -2.13968	SlogP: 1.6808	Reactive groups: 0

Topological Properties
Globularity: 0.0816257	Sterimol/B1: 2.66778	Sterimol/B2: 3.37359	Sterimol/B3: 4.12337
Sterimol/B4: 4.4538	Sterimol/L: 14.5332

Surface and Volume Properties
Accessible surface: 451.585	Positive charged surface: 281.014	Negative charged surface: 170.571	Volume: 228
Hydrophobic surface: 335.882	Hydrophilic surface: 115.703

Pharmacophoric Properties
Hydrogen bond donors: 3	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.