MMsINC Database Search


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MMsINC code: MMs00903380

Type: Neutral
Formula: C₂₀H₂₂N₂O₅

SMILES:

O1c2cc(ccc2OC1)C(=O)NCc1ccc(cc1)C(=O)NCCCOC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2751 kcal/mol

Physical Properties
Molecular Weight: 370.405 g/mol	logS: -3.74455	SlogP: 2.378	Reactive groups: 0

Topological Properties
Globularity: 0.0289786	Sterimol/B1: 2.45762	Sterimol/B2: 3.00107	Sterimol/B3: 4.39277
Sterimol/B4: 6.74966	Sterimol/L: 23.1388

Surface and Volume Properties
Accessible surface: 678.287	Positive charged surface: 466.577	Negative charged surface: 211.71	Volume: 351.75
Hydrophobic surface: 523.883	Hydrophilic surface: 154.404

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.