MMsINC Database Search


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MMsINC code: MMs01110730

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(CCC)c1ccc2c(cccc2)c1\C=N/NC(=O)c1cc(O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.141 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -5.63344	SlogP: 4.0981	Reactive groups: 0

Topological Properties
Globularity: 0.197746	Sterimol/B1: 2.31383	Sterimol/B2: 4.09396	Sterimol/B3: 4.87089
Sterimol/B4: 9.11949	Sterimol/L: 15.671

Surface and Volume Properties
Accessible surface: 621.518	Positive charged surface: 360.974	Negative charged surface: 250.758	Volume: 338.875
Hydrophobic surface: 478.763	Hydrophilic surface: 142.755

Pharmacophoric Properties
Hydrogen bond donors: 2	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.