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MMsINC code: MMs00734748

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O(C)c1ccc(cc1)-c1n(c(cc1)CCC(O)=O)-c1ccc(cc1)C(=O)N

InChI:

InChI=1/C21H20N2O4/c1-27-18-10-4-14(5-11-18)19-12-8-17(9-13-20(24)25)23(19)16-6-2-15(3-7-16)21(22)26/h2-8,10-12H,9,13H2,1H3,(H2,22,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3835 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -4.30936	SlogP: 3.26897	Reactive groups: 0

Topological Properties
Globularity: 0.0823804	Sterimol/B1: 2.53424	Sterimol/B2: 4.7349	Sterimol/B3: 6.34157
Sterimol/B4: 6.86723	Sterimol/L: 16.8872

Surface and Volume Properties
Accessible surface: 609.604	Positive charged surface: 382.741	Negative charged surface: 226.863	Volume: 345.125
Hydrophobic surface: 392.405	Hydrophilic surface: 217.199

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00734749
CHEMBRIDGE-ZINC02883168