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MMsINC code: MMs01400932

Type: Ionized
Formula: C₂₂H₁₈N₃O₂-

SMILES:

O=C([O-])c1c2c(nc(c1)-c1ccc(cc1)C)n(nc2C)-c1cc(ccc1)C

InChI:

InChI=1/C22H19N3O2/c1-13-7-9-16(10-8-13)19-12-18(22(26)27)20-15(3)24-25(21(20)23-19)17-6-4-5-14(2)11-17/h4-12H,1-3H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5298 kcal/mol

Physical Properties
Molecular Weight: 356.405 g/mol	logS: -7.25065	SlogP: 3.37626	Reactive groups: 0

Topological Properties
Globularity: 0.020351	Sterimol/B1: 2.75389	Sterimol/B2: 2.79912	Sterimol/B3: 3.71716
Sterimol/B4: 9.33674	Sterimol/L: 16.6967

Surface and Volume Properties
Accessible surface: 629.448	Positive charged surface: 332.366	Negative charged surface: 285.998	Volume: 347.875
Hydrophobic surface: 539.472	Hydrophilic surface: 89.976

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs01400931
ENAMINE-ZINC03369609