MMsINC Database Search


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MMsINC code: MMs00659282

Type: Neutral
Formula: C₁₉H₂₂N₂O₅

SMILES:

O(C)c1cc(ccc1OC)C(=O)NCC(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C19H22N2O5/c1-4-26-15-8-6-14(7-9-15)21-18(22)12-20-19(23)13-5-10-16(24-2)17(11-13)25-3/h5-11H,4,12H2,1-3H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.126 kcal/mol

Physical Properties
Molecular Weight: 358.394 g/mol	logS: -4.00579	SlogP: 2.471	Reactive groups: 0

Topological Properties
Globularity: 0.0104993	Sterimol/B1: 2.73481	Sterimol/B2: 3.1175	Sterimol/B3: 4.13398
Sterimol/B4: 5.82996	Sterimol/L: 21.7867

Surface and Volume Properties
Accessible surface: 670.17	Positive charged surface: 479.312	Negative charged surface: 190.858	Volume: 342.5
Hydrophobic surface: 528.613	Hydrophilic surface: 141.557

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.