MMsINC Database Search


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MMsINC code: MMs00738015

Type: Neutral
Formula: C₂₃H₂₂N₃O₄+

SMILES:

O(C)c1ccc(OC)cc1\C=N\NC(=O)c1cc[n+](cc1)CC(=O)c1ccccc1

InChI:

InChI=1/C23H21N3O4/c1-29-20-8-9-22(30-2)19(14-20)15-24-25-23(28)18-10-12-26(13-11-18)16-21(27)17-6-4-3-5-7-17/h3-15H,16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.972 kcal/mol

Physical Properties
Molecular Weight: 404.446 g/mol	logS: -4.34964	SlogP: 2.9045	Reactive groups: 0

Topological Properties
Globularity: 0.0216091	Sterimol/B1: 2.40534	Sterimol/B2: 3.30611	Sterimol/B3: 4.06143
Sterimol/B4: 7.47682	Sterimol/L: 23.9868

Surface and Volume Properties
Accessible surface: 713.871	Positive charged surface: 496.443	Negative charged surface: 217.429	Volume: 391.5
Hydrophobic surface: 578.236	Hydrophilic surface: 135.635

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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.