MMsINC Database Search


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

MMsINC code: MMs01287972

Type: Neutral
Formula: C₁₉H₁₇N₃O₄

SMILES:

O=C1N(CCCC(=O)Nc2ccc(cc2)C(=O)N)C(=O)c2c1cccc2

InChI:

InChI=1/C19H17N3O4/c20-17(24)12-7-9-13(10-8-12)21-16(23)6-3-11-22-18(25)14-4-1-2-5-15(14)19(22)26/h1-2,4-5,7-10H,3,6,11H2,(H2,20,24)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4577 kcal/mol

Physical Properties
Molecular Weight: 351.362 g/mol	logS: -4.26697	SlogP: 1.8004	Reactive groups: 0

Topological Properties
Globularity: 0.0399982	Sterimol/B1: 2.71705	Sterimol/B2: 3.90817	Sterimol/B3: 4.2954
Sterimol/B4: 6.14947	Sterimol/L: 19.5127

Surface and Volume Properties
Accessible surface: 617.092	Positive charged surface: 357.785	Negative charged surface: 259.307	Volume: 320.625
Hydrophobic surface: 394.663	Hydrophilic surface: 222.429

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.