MMsINC Database Search


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MMsINC code: MMs00565887

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(C)c1ccc(cc1)-c1nc([nH]c1-c1ccc(OC)cc1)-c1cccnc1

InChI:

InChI=1/C22H19N3O2/c1-26-18-9-5-15(6-10-18)20-21(16-7-11-19(27-2)12-8-16)25-22(24-20)17-4-3-13-23-14-17/h3-14H,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.207 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -6.30774	SlogP: 4.8229	Reactive groups: 0

Topological Properties
Globularity: 0.0431951	Sterimol/B1: 2.21663	Sterimol/B2: 2.50873	Sterimol/B3: 3.92432
Sterimol/B4: 9.56307	Sterimol/L: 16.9129

Surface and Volume Properties
Accessible surface: 634.592	Positive charged surface: 457.033	Negative charged surface: 177.559	Volume: 349.875
Hydrophobic surface: 578.173	Hydrophilic surface: 56.419

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.