MMsINC Database Search


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MMsINC code: MMs02723155

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C)c1c(C)c(ccc1OC)-c1nc(N)c2cc(OC)c(OC)cc2c1

InChI:

InChI=1/C20H22N2O4/c1-11-13(6-7-16(23-2)19(11)26-5)15-8-12-9-17(24-3)18(25-4)10-14(12)20(21)22-15/h6-10H,1-5H3,(H2,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.042 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.79393	SlogP: 3.82682	Reactive groups: 0

Topological Properties
Globularity: 0.0134469	Sterimol/B1: 2.06319	Sterimol/B2: 2.80062	Sterimol/B3: 3.21661
Sterimol/B4: 8.02644	Sterimol/L: 17.6297

Surface and Volume Properties
Accessible surface: 607.15	Positive charged surface: 474.383	Negative charged surface: 116.443	Volume: 341
Hydrophobic surface: 510.575	Hydrophilic surface: 96.575

Pharmacophoric Properties
Hydrogen bond donors: 1	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.