MMsINC Database Search


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MMsINC code: MMs01113245

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(CC)c1ccc(NC(=O)C(=O)Nc2ccc(OCC)cc2)cc1

InChI:

InChI=1/C18H20N2O4/c1-3-23-15-9-5-13(6-10-15)19-17(21)18(22)20-14-7-11-16(12-8-14)24-4-2/h5-12H,3-4H2,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.617 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -4.33858	SlogP: 3.0612	Reactive groups: 0

Topological Properties
Globularity: 0.0150368	Sterimol/B1: 2.78721	Sterimol/B2: 3.09483	Sterimol/B3: 3.20398
Sterimol/B4: 3.84695	Sterimol/L: 23.1238

Surface and Volume Properties
Accessible surface: 628.437	Positive charged surface: 405.726	Negative charged surface: 222.711	Volume: 314.875
Hydrophobic surface: 474.277	Hydrophilic surface: 154.16

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