MMsINC Database Search


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MMsINC code: MMs01175903

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(C)c1ccc(cc1)-c1nc(Nc2ccc(OC)cc2)c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.511 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -6.85242	SlogP: 5.0576	Reactive groups: 0

Topological Properties
Globularity: 0.0286775	Sterimol/B1: 2.69111	Sterimol/B2: 3.43512	Sterimol/B3: 3.45502
Sterimol/B4: 10.245	Sterimol/L: 15.6357

Surface and Volume Properties
Accessible surface: 618.607	Positive charged surface: 396.798	Negative charged surface: 210.695	Volume: 347.375
Hydrophobic surface: 556.876	Hydrophilic surface: 61.731

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.