MMsINC Database Search


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MMsINC code: MMs02943554

Type: Neutral
Formula: C₂₁H₂₁N₃O₄

SMILES:

O(C)c1cc(ccc1)CC(=O)Nc1n(ncc1C(OCC)=O)-c1ccccc1

InChI:

InChI=1/C21H21N3O4/c1-3-28-21(26)18-14-22-24(16-9-5-4-6-10-16)20(18)23-19(25)13-15-8-7-11-17(12-15)27-2/h4-12,14H,3,13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.558 kcal/mol

Physical Properties
Molecular Weight: 379.416 g/mol	logS: -4.64083	SlogP: 3.23877	Reactive groups: 0

Topological Properties
Globularity: 0.101437	Sterimol/B1: 3.515	Sterimol/B2: 3.80549	Sterimol/B3: 4.55802
Sterimol/B4: 8.5945	Sterimol/L: 16.8452

Surface and Volume Properties
Accessible surface: 653.17	Positive charged surface: 449.214	Negative charged surface: 203.956	Volume: 361
Hydrophobic surface: 550.641	Hydrophilic surface: 102.529

Pharmacophoric Properties
Hydrogen bond donors: 1	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.