MMsINC Database Search


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MMsINC code: MMs01705311

Type: Neutral
Formula: C₂₂H₁₇N₃O₅

SMILES:

o1cccc1C(=O)Nc1ccc(cc1)C(OCC=1N=C2N(C=C(C=C2)C)C(=O)C=1)=O

InChI:

InChI=1/C22H17N3O5/c1-14-4-9-19-23-17(11-20(26)25(19)12-14)13-30-22(28)15-5-7-16(8-6-15)24-21(27)18-3-2-10-29-18/h2-12H,13H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1981 kcal/mol

Physical Properties
Molecular Weight: 403.394 g/mol	logS: -5.70122	SlogP: 3.2869	Reactive groups: 0

Topological Properties
Globularity: 0.0241769	Sterimol/B1: 2.5033	Sterimol/B2: 3.67596	Sterimol/B3: 4.07378
Sterimol/B4: 7.59714	Sterimol/L: 22.6579

Surface and Volume Properties
Accessible surface: 687.06	Positive charged surface: 371.749	Negative charged surface: 315.311	Volume: 365.125
Hydrophobic surface: 529.187	Hydrophilic surface: 157.873

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.