MMsINC Database Search


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MMsINC code: MMs01751545

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(CC)c1cc2cc(ncc2cc1OCC)Nc1ccc(OC)cc1

InChI:

InChI=1/C20H22N2O3/c1-4-24-18-10-14-12-20(21-13-15(14)11-19(18)25-5-2)22-16-6-8-17(23-3)9-7-16/h6-13H,4-5H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.579 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.74176	SlogP: 4.7844	Reactive groups: 0

Topological Properties
Globularity: 0.0177706	Sterimol/B1: 2.56558	Sterimol/B2: 2.68562	Sterimol/B3: 3.294
Sterimol/B4: 9.21787	Sterimol/L: 18.4185

Surface and Volume Properties
Accessible surface: 649.226	Positive charged surface: 465.278	Negative charged surface: 172.018	Volume: 336.875
Hydrophobic surface: 551.661	Hydrophilic surface: 97.565

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.