MMsINC Database Search


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MMsINC code: MMs00986255

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O(CC(=O)N(CC)CC)C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C16H20N2O3/c1-4-18(5-2)16(20)11-21-14-10-15(19)17(3)13-9-7-6-8-12(13)14/h6-10H,4-5,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7694 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -2.91661	SlogP: 1.8889	Reactive groups: 0

Topological Properties
Globularity: 0.0393369	Sterimol/B1: 2.07726	Sterimol/B2: 2.86933	Sterimol/B3: 4.45578
Sterimol/B4: 7.41042	Sterimol/L: 14.9173

Surface and Volume Properties
Accessible surface: 533.286	Positive charged surface: 358.325	Negative charged surface: 174.962	Volume: 284.375
Hydrophobic surface: 419.003	Hydrophilic surface: 114.283

Pharmacophoric Properties
Hydrogen bond donors: 0	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.