MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00148281

Type: Neutral
Formula: C₂₂H₁₇N₃O₄

SMILES:

Oc1ccc(NC(=O)c2ccc(cc2)C(OC)=O)cc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H17N3O4/c1-29-22(28)14-8-6-13(7-9-14)21(27)23-15-10-11-19(26)16(12-15)20-24-17-4-2-3-5-18(17)25-20/h2-12,26H,1H3,(H,23,27)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.362 kcal/mol

Physical Properties
Molecular Weight: 387.395 g/mol	logS: -6.48001	SlogP: 3.9744	Reactive groups: 0

Topological Properties
Globularity: 0.0123311	Sterimol/B1: 2.04976	Sterimol/B2: 3.82836	Sterimol/B3: 5.0075
Sterimol/B4: 7.10355	Sterimol/L: 21.0386

Surface and Volume Properties
Accessible surface: 666.184	Positive charged surface: 401.299	Negative charged surface: 264.885	Volume: 357.875
Hydrophobic surface: 520.184	Hydrophilic surface: 146

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.