MMsINC Database Search


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MMsINC code: MMs02965908

Type: Neutral
Formula: C₂₃H₁₉N₃O₃

SMILES:

O\1c2c(C=C(C(=O)N)/C/1=N\c1ccc(cc1)-c1ccccc1)c(cnc2C)CO

InChI:

InChI=1/C23H19N3O3/c1-14-21-19(17(13-27)12-25-14)11-20(22(24)28)23(29-21)26-18-9-7-16(8-10-18)15-5-3-2-4-6-15/h2-12,27H,13H2,1H3,(H2,24,28)/b26-23-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.894 kcal/mol

Physical Properties
Molecular Weight: 385.423 g/mol	logS: -6.23043	SlogP: 3.80702	Reactive groups: 0

Topological Properties
Globularity: 0.0578611	Sterimol/B1: 2.34813	Sterimol/B2: 2.87449	Sterimol/B3: 4.04673
Sterimol/B4: 9.08619	Sterimol/L: 18.6516

Surface and Volume Properties
Accessible surface: 632.004	Positive charged surface: 388.414	Negative charged surface: 234.357	Volume: 364.875
Hydrophobic surface: 461.838	Hydrophilic surface: 170.166

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.