MMsINC Database Search


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MMsINC code: MMs00260491

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C)c1cc(ccc1OC)C(N)c1nccc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C20H22N2O4/c1-23-15-6-5-13(10-16(15)24-2)19(21)20-14-11-18(26-4)17(25-3)9-12(14)7-8-22-20/h5-11,19H,21H2,1-4H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.472 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -3.79188	SlogP: 3.4128	Reactive groups: 0

Topological Properties
Globularity: 0.155816	Sterimol/B1: 2.3434	Sterimol/B2: 5.54699	Sterimol/B3: 6.25813
Sterimol/B4: 6.60276	Sterimol/L: 16.6359

Surface and Volume Properties
Accessible surface: 605.755	Positive charged surface: 483.363	Negative charged surface: 113.389	Volume: 339.5
Hydrophobic surface: 515.196	Hydrophilic surface: 90.559

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.