MMsINC Database Search


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MMsINC code: MMs01575360

Type: Neutral
Formula: C₂₀H₂₂N₂O₅

SMILES:

O(C(=O)c1ccccc1NC(=O)c1cc(ccc1)C)CC(=O)NCCOC

InChI:

InChI=1/C20H22N2O5/c1-14-6-5-7-15(12-14)19(24)22-17-9-4-3-8-16(17)20(25)27-13-18(23)21-10-11-26-2/h3-9,12H,10-11,13H2,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5829 kcal/mol

Physical Properties
Molecular Weight: 370.405 g/mol	logS: -4.52573	SlogP: 2.16672	Reactive groups: 0

Topological Properties
Globularity: 0.0203205	Sterimol/B1: 2.45423	Sterimol/B2: 2.98761	Sterimol/B3: 3.89178
Sterimol/B4: 10.1556	Sterimol/L: 19.8117

Surface and Volume Properties
Accessible surface: 679.025	Positive charged surface: 462.968	Negative charged surface: 216.056	Volume: 353.5
Hydrophobic surface: 566.358	Hydrophilic surface: 112.667

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: no related molecules available.