MMsINC Database Search


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MMsINC code: MMs01557299

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C(=O)c1cc(ccc1)C)CC(=O)NCC(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C20H22N2O4/c1-13-6-4-8-16(10-13)20(25)26-12-19(24)21-11-18(23)22-17-9-5-7-14(2)15(17)3/h4-10H,11-12H2,1-3H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.291 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -5.04392	SlogP: 2.52356	Reactive groups: 0

Topological Properties
Globularity: 0.00795958	Sterimol/B1: 2.68065	Sterimol/B2: 3.10918	Sterimol/B3: 3.88297
Sterimol/B4: 5.36663	Sterimol/L: 22.8344

Surface and Volume Properties
Accessible surface: 662.795	Positive charged surface: 406.419	Negative charged surface: 256.375	Volume: 344.875
Hydrophobic surface: 533.97	Hydrophilic surface: 128.825

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.