MMsINC Database Search


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MMsINC code: MMs00920455

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

o1nc(cc1CC(C)C)C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C16H20N2O3/c1-11(2)8-14-9-15(18-21-14)16(19)17-10-12-4-6-13(20-3)7-5-12/h4-7,9,11H,8,10H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1647 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -3.69416	SlogP: 3.07807	Reactive groups: 0

Topological Properties
Globularity: 0.0446923	Sterimol/B1: 2.8006	Sterimol/B2: 3.69628	Sterimol/B3: 3.98708
Sterimol/B4: 5.07804	Sterimol/L: 19.0159

Surface and Volume Properties
Accessible surface: 571.993	Positive charged surface: 381.795	Negative charged surface: 190.198	Volume: 288.875
Hydrophobic surface: 435.084	Hydrophilic surface: 136.909

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.