MMsINC Database Search


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MMsINC code: MMs00672814

Type: Neutral
Formula: C₂₁H₂₁N₃O₄

SMILES:

O(C)c1ccc(cc1)CC(=O)Nc1n(ncc1C(OCC)=O)-c1ccccc1

InChI:

InChI=1/C21H21N3O4/c1-3-28-21(26)18-14-22-24(16-7-5-4-6-8-16)20(18)23-19(25)13-15-9-11-17(27-2)12-10-15/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)=127.027 kcal/mol

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

Topological Properties
Globularity: 0.0935172	Sterimol/B1: 3.15175	Sterimol/B2: 3.32544	Sterimol/B3: 4.62677
Sterimol/B4: 8.4901	Sterimol/L: 18.0105

Surface and Volume Properties
Accessible surface: 652.978	Positive charged surface: 448.012	Negative charged surface: 204.966	Volume: 364.375
Hydrophobic surface: 550.346	Hydrophilic surface: 102.632

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.