MMsINC Database Search


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MMsINC code: MMs00454178

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

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

InChI:

InChI=1/C16H20N2O3/c1-4-17(5-2)16(20)21-14-11-15(19)18(6-3)13-10-8-7-9-12(13)14/h7-11H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2514 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -3.20825	SlogP: 2.8724	Reactive groups: 0

Topological Properties
Globularity: 0.117907	Sterimol/B1: 3.80767	Sterimol/B2: 4.04335	Sterimol/B3: 4.76321
Sterimol/B4: 5.98342	Sterimol/L: 14.6435

Surface and Volume Properties
Accessible surface: 532.831	Positive charged surface: 351.629	Negative charged surface: 181.202	Volume: 284.375
Hydrophobic surface: 410.089	Hydrophilic surface: 122.742

Pharmacophoric Properties
Hydrogen bond donors: 0	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.