MMsINC Database Search


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MMsINC code: MMs01398119

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

O=C1N(CCC1)c1ccc(cc1)C(OCC(=O)NCCC)=O

InChI:

InChI=1/C16H20N2O4/c1-2-9-17-14(19)11-22-16(21)12-5-7-13(8-6-12)18-10-3-4-15(18)20/h5-8H,2-4,9-11H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1162 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -2.79679	SlogP: 1.4964	Reactive groups: 0

Topological Properties
Globularity: 0.00955589	Sterimol/B1: 2.68298	Sterimol/B2: 2.92605	Sterimol/B3: 3.05694
Sterimol/B4: 5.75091	Sterimol/L: 20.6762

Surface and Volume Properties
Accessible surface: 588.181	Positive charged surface: 401.453	Negative charged surface: 186.728	Volume: 291.875
Hydrophobic surface: 435.594	Hydrophilic surface: 152.587

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.