MMsINC Database Search


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MMsINC code: MMs02908857

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O1c2c(C3N(NC(=C3)c3ccc(OC)cc3)C1c1cccnc1)cccc2

InChI:

InChI=1/C22H19N3O2/c1-26-17-10-8-15(9-11-17)19-13-20-18-6-2-3-7-21(18)27-22(25(20)24-19)16-5-4-12-23-14-16/h2-14,20,22,24H,1H3/t20-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.816 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -3.84488	SlogP: 4.2748	Reactive groups: 0

Topological Properties
Globularity: 0.0804721	Sterimol/B1: 3.48173	Sterimol/B2: 4.27168	Sterimol/B3: 5.44244
Sterimol/B4: 6.27895	Sterimol/L: 16.2875

Surface and Volume Properties
Accessible surface: 600.828	Positive charged surface: 387.906	Negative charged surface: 212.922	Volume: 343.5
Hydrophobic surface: 536.403	Hydrophilic surface: 64.425

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.