MMsINC Database Search


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

MMsINC code: MMs02755441

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

O(CC(=O)Nc1cc(ccc1)C(=O)Nc1nccc(c1)C)C

InChI:

InChI=1/C16H17N3O3/c1-11-6-7-17-14(8-11)19-16(21)12-4-3-5-13(9-12)18-15(20)10-22-2/h3-9H,10H2,1-2H3,(H,18,20)(H,17,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8691 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -3.22664	SlogP: 2.22722	Reactive groups: 0

Topological Properties
Globularity: 0.00946439	Sterimol/B1: 2.26821	Sterimol/B2: 2.79598	Sterimol/B3: 4.76959
Sterimol/B4: 6.10459	Sterimol/L: 18.4767

Surface and Volume Properties
Accessible surface: 570.012	Positive charged surface: 394.893	Negative charged surface: 175.119	Volume: 284.625
Hydrophobic surface: 458.615	Hydrophilic surface: 111.397

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.