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PUBCHEM-ZINC05797702

MMsINC code: MMs03390447

Type: Ionized
Formula: C₂₂H₂₂N₃O₃-

SMILES:

O=C([O-])C(NC(=O)\C=C\c1ccc(N(C)C)cc1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H23N3O3/c1-25(2)17-10-7-15(8-11-17)9-12-21(26)24-20(22(27)28)13-16-14-23-19-6-4-3-5-18(16)19/h3-12,14,20,23H,13H2,1-2H3,(H,24,26)(H,27,28)/p-1/b12-9+/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1062 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 376.436 g/mol	logS: -4.3398	SlogP: 1.72447	Reactive groups: 0

Topological Properties
Globularity: 0.0525936	Sterimol/B1: 2.82135	Sterimol/B2: 4.1738	Sterimol/B3: 4.68892
Sterimol/B4: 7.4967	Sterimol/L: 19.2813

Surface and Volume Properties
Accessible surface: 675.907	Positive charged surface: 423.049	Negative charged surface: 249.506	Volume: 373
Hydrophobic surface: 523.007	Hydrophilic surface: 152.9

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

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:

MMs03390446
PUBCHEM-ZINC05797702