MMsINC Database Search


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MMsINC code: MMs00190389

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O=C1N(CCCC(=O)Nc2cc(ccc2)C(OCC)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C21H20N2O5/c1-2-28-21(27)14-7-5-8-15(13-14)22-18(24)11-6-12-23-19(25)16-9-3-4-10-17(16)20(23)26/h3-5,7-10,13H,2,6,11-12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3688 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -4.72379	SlogP: 2.8782	Reactive groups: 0

Topological Properties
Globularity: 0.0365854	Sterimol/B1: 2.54314	Sterimol/B2: 3.87274	Sterimol/B3: 4.27716
Sterimol/B4: 8.8503	Sterimol/L: 19.518

Surface and Volume Properties
Accessible surface: 679.968	Positive charged surface: 419.569	Negative charged surface: 260.399	Volume: 356.5
Hydrophobic surface: 498.522	Hydrophilic surface: 181.446

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.