MMsINC Database Search


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MMsINC code: MMs00751838

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(CC)c1ccc(NC(=O)C(=O)NCc2cc(OC)ccc2)cc1

InChI:

InChI=1/C18H20N2O4/c1-3-24-15-9-7-14(8-10-15)20-18(22)17(21)19-12-13-5-4-6-16(11-13)23-2/h4-11H,3,12H2,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7223 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.95541	SlogP: 2.6152	Reactive groups: 0

Topological Properties
Globularity: 0.0287842	Sterimol/B1: 3.06944	Sterimol/B2: 3.77044	Sterimol/B3: 3.80508
Sterimol/B4: 5.96644	Sterimol/L: 21.1178

Surface and Volume Properties
Accessible surface: 628.79	Positive charged surface: 420.519	Negative charged surface: 208.271	Volume: 318
Hydrophobic surface: 484.15	Hydrophilic surface: 144.64

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.