MMsINC Database Search


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MMsINC code: MMs03567744

Type: Neutral
Formula: C₁₉H₂₂N₂O₅

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)NNC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C19H22N2O5/c1-4-25-16-10-9-14(12-17(16)26-5-2)19(23)21-20-18(22)13-7-6-8-15(11-13)24-3/h6-12H,4-5H2,1-3H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.988 kcal/mol

Physical Properties
Molecular Weight: 358.394 g/mol	logS: -4.38896	SlogP: 2.5674	Reactive groups: 0

Topological Properties
Globularity: 0.00539631	Sterimol/B1: 2.37667	Sterimol/B2: 2.38063	Sterimol/B3: 2.56572
Sterimol/B4: 9.20966	Sterimol/L: 20.6352

Surface and Volume Properties
Accessible surface: 670.7	Positive charged surface: 444.1	Negative charged surface: 226.601	Volume: 341.5
Hydrophobic surface: 506.541	Hydrophilic surface: 164.159

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.