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MMsINC code: MMs01082990

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CC(NC(=O)CN)C(OCC)=O

InChI:

InChI=1/C20H24N2O4/c1-2-25-20(24)18(22-19(23)13-21)12-15-8-10-17(11-9-15)26-14-16-6-4-3-5-7-16/h3-11,18H,2,12-14,21H2,1H3,(H,22,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.903 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -3.8375	SlogP: 2.08107	Reactive groups: 0

Topological Properties
Globularity: 0.0421553	Sterimol/B1: 2.09617	Sterimol/B2: 3.71797	Sterimol/B3: 3.77173
Sterimol/B4: 9.48426	Sterimol/L: 20.4283

Surface and Volume Properties
Accessible surface: 672.129	Positive charged surface: 443.409	Negative charged surface: 228.721	Volume: 352.625
Hydrophobic surface: 516.16	Hydrophilic surface: 155.969

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01082991
CHEMSTAR-ZINC03082330