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MMsINC code: MMs00772033

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O(C(=O)c1cc(NC(=O)c2ccc(NC(=O)C)cc2)ccc1)CC

InChI:

InChI=1/C18H18N2O4/c1-3-24-18(23)14-5-4-6-16(11-14)20-17(22)13-7-9-15(10-8-13)19-12(2)21/h4-11H,3H2,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.605 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -4.27326	SlogP: 3.074	Reactive groups: 0

Topological Properties
Globularity: 0.0119629	Sterimol/B1: 2.42994	Sterimol/B2: 2.6274	Sterimol/B3: 3.11088
Sterimol/B4: 6.96933	Sterimol/L: 20.2217

Surface and Volume Properties
Accessible surface: 605.613	Positive charged surface: 366.488	Negative charged surface: 239.125	Volume: 310.375
Hydrophobic surface: 454.371	Hydrophilic surface: 151.242

Pharmacophoric Properties
Hydrogen bond donors: 2	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.