MMsINC Database Search


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MMsINC code: MMs00513524

Type: Neutral
Formula: C₂₃H₁₉N₃O₃

SMILES:

O1C(=N\C(=C/c2cc3c(nc2N2CCOCC2)cccc3)\C1=O)c1ccccc1

InChI:

InChI=1/C23H19N3O3/c27-23-20(25-22(29-23)16-6-2-1-3-7-16)15-18-14-17-8-4-5-9-19(17)24-21(18)26-10-12-28-13-11-26/h1-9,14-15H,10-13H2/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.466 kcal/mol

Physical Properties
Molecular Weight: 385.423 g/mol	logS: -6.1757	SlogP: 3.4159	Reactive groups: 0

Topological Properties
Globularity: 0.0405829	Sterimol/B1: 2.89582	Sterimol/B2: 3.43225	Sterimol/B3: 6.1452
Sterimol/B4: 6.83059	Sterimol/L: 17.5709

Surface and Volume Properties
Accessible surface: 645.506	Positive charged surface: 416.959	Negative charged surface: 224.466	Volume: 363
Hydrophobic surface: 544.578	Hydrophilic surface: 100.928

Pharmacophoric Properties
Hydrogen bond donors: 0	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.