MMsINC Database Search


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MMsINC code: MMs01989892

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

OC(=O)CC(=O)N1CCN(CC1)C(C)c1ccccc1

InChI:

InChI=1/C15H20N2O3/c1-12(13-5-3-2-4-6-13)16-7-9-17(10-8-16)14(18)11-15(19)20/h2-6,12H,7-11H2,1H3,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3517 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -1.67672	SlogP: 1.462	Reactive groups: 0

Topological Properties
Globularity: 0.0809068	Sterimol/B1: 2.15743	Sterimol/B2: 3.50148	Sterimol/B3: 3.9335
Sterimol/B4: 6.33884	Sterimol/L: 16.2718

Surface and Volume Properties
Accessible surface: 509.871	Positive charged surface: 350.2	Negative charged surface: 159.671	Volume: 269.25
Hydrophobic surface: 367.069	Hydrophilic surface: 142.802

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.