MMsINC Database Search


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MMsINC code: MMs00426025

Type: Neutral
Formula: C₂₃H₁₉N₃O₃

SMILES:

o1nc(nc1CNC(=O)c1ccccc1-c1ccccc1)-c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.467 kcal/mol

Physical Properties
Molecular Weight: 385.423 g/mol	logS: -7.57452	SlogP: 4.6086	Reactive groups: 0

Topological Properties
Globularity: 0.0613022	Sterimol/B1: 2.50487	Sterimol/B2: 5.3491	Sterimol/B3: 5.3836
Sterimol/B4: 5.93105	Sterimol/L: 19.9306

Surface and Volume Properties
Accessible surface: 690.83	Positive charged surface: 410.044	Negative charged surface: 278.06	Volume: 365.375
Hydrophobic surface: 598.039	Hydrophilic surface: 92.791

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.