MMsINC Database Search


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MMsINC code: MMs01989539

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

OC(=O)c1ccccc1C(=O)N1CCN(CC1)C(=O)c1cc(ccc1)C

InChI:

InChI=1/C20H20N2O4/c1-14-5-4-6-15(13-14)18(23)21-9-11-22(12-10-21)19(24)16-7-2-3-8-17(16)20(25)26/h2-8,13H,9-12H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.552 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -3.85166	SlogP: 2.29142	Reactive groups: 0

Topological Properties
Globularity: 0.0579154	Sterimol/B1: 3.04872	Sterimol/B2: 3.3605	Sterimol/B3: 3.86246
Sterimol/B4: 6.76342	Sterimol/L: 16.8588

Surface and Volume Properties
Accessible surface: 588.152	Positive charged surface: 365.978	Negative charged surface: 222.174	Volume: 331
Hydrophobic surface: 454.158	Hydrophilic surface: 133.994

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01989540
IFLAB-ZINC02456271