MMsINC Database Search


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

MMsINC code: MMs01084252

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

OC(=O)c1ccc(NC(=O)CCc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C18H16N2O3/c21-17(20-14-8-5-12(6-9-14)18(22)23)10-7-13-11-19-16-4-2-1-3-15(13)16/h1-6,8-9,11,19H,7,10H2,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5471 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -3.55756	SlogP: 3.43737	Reactive groups: 0

Topological Properties
Globularity: 0.0328304	Sterimol/B1: 2.1455	Sterimol/B2: 2.48744	Sterimol/B3: 3.94782
Sterimol/B4: 6.57335	Sterimol/L: 18.6154

Surface and Volume Properties
Accessible surface: 569.816	Positive charged surface: 333.16	Negative charged surface: 231.56	Volume: 292.375
Hydrophobic surface: 384.717	Hydrophilic surface: 185.099

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01084253
CHEMSTAR-ZINC03149514