MMsINC Database Search


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MMsINC code: MMs03106708

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(C)c1ccccc1CNc1nc(nc2c1cccc2)-c1cc(OC)ccc1

InChI:

InChI=1/C23H21N3O2/c1-27-18-10-7-9-16(14-18)22-25-20-12-5-4-11-19(20)23(26-22)24-15-17-8-3-6-13-21(17)28-2/h3-14H,15H2,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4598 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -6.79646	SlogP: 5.1925	Reactive groups: 0

Topological Properties
Globularity: 0.0824987	Sterimol/B1: 3.78366	Sterimol/B2: 4.73279	Sterimol/B3: 4.92562
Sterimol/B4: 9.0126	Sterimol/L: 18.7542

Surface and Volume Properties
Accessible surface: 672.75	Positive charged surface: 438.573	Negative charged surface: 222.249	Volume: 366.875
Hydrophobic surface: 618.112	Hydrophilic surface: 54.638

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.