MMsINC Database Search


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MMsINC code: MMs02710808

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(C)c1ccc2c(cccc2)c1\C=N\NC(=O)Cc1ccc(OC)cc1

InChI:

InChI=1/C21H20N2O3/c1-25-17-10-7-15(8-11-17)13-21(24)23-22-14-19-18-6-4-3-5-16(18)9-12-20(19)26-2/h3-12,14H,13H2,1-2H3,(H,23,24)/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.971 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -5.57826	SlogP: 3.54977	Reactive groups: 0

Topological Properties
Globularity: 0.0287754	Sterimol/B1: 2.63472	Sterimol/B2: 4.0723	Sterimol/B3: 4.75027
Sterimol/B4: 5.86524	Sterimol/L: 20.281

Surface and Volume Properties
Accessible surface: 644.306	Positive charged surface: 441.927	Negative charged surface: 190.978	Volume: 345.125
Hydrophobic surface: 566.284	Hydrophilic surface: 78.022

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.