MMsINC Database Search


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

MMsINC code: MMs02005310

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O(CC)c1ccc(NC(=O)C(=O)c2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C18H16N2O3/c1-2-23-13-9-7-12(8-10-13)20-18(22)17(21)15-11-19-16-6-4-3-5-14(15)16/h3-11,19H,2H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2648 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.35371	SlogP: 3.388	Reactive groups: 0

Topological Properties
Globularity: 0.0102198	Sterimol/B1: 2.66127	Sterimol/B2: 3.01395	Sterimol/B3: 3.69157
Sterimol/B4: 4.47358	Sterimol/L: 20.1362

Surface and Volume Properties
Accessible surface: 571.115	Positive charged surface: 334.7	Negative charged surface: 230.747	Volume: 294.5
Hydrophobic surface: 423.226	Hydrophilic surface: 147.889

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.