MMsINC Database Search


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MMsINC code: MMs03866169

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

o1c2c(nc1-c1ccccc1NC(OCc1ccccc1)=O)cc(cc2)C

InChI:

InChI=1/C22H18N2O3/c1-15-11-12-20-19(13-15)23-21(27-20)17-9-5-6-10-18(17)24-22(25)26-14-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4032 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -7.22128	SlogP: 5.81832	Reactive groups: 0

Topological Properties
Globularity: 0.0331414	Sterimol/B1: 2.36951	Sterimol/B2: 3.39839	Sterimol/B3: 3.57735
Sterimol/B4: 11.0923	Sterimol/L: 16.6223

Surface and Volume Properties
Accessible surface: 650.618	Positive charged surface: 382.614	Negative charged surface: 268.004	Volume: 347.25
Hydrophobic surface: 569.818	Hydrophilic surface: 80.8

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.