MMsINC Database Search


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

MMsINC code: MMs00561414

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

Oc1ccc(cc1)CC1C(=O)N(Cc2ccccc2)C(=O)NC1=O

InChI:

InChI=1/C18H16N2O4/c21-14-8-6-12(7-9-14)10-15-16(22)19-18(24)20(17(15)23)11-13-4-2-1-3-5-13/h1-9,15,21H,10-11H2,(H,19,22,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7393 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -3.4136	SlogP: 2.09587	Reactive groups: 0

Topological Properties
Globularity: 0.0689034	Sterimol/B1: 2.17732	Sterimol/B2: 3.39338	Sterimol/B3: 5.08091
Sterimol/B4: 5.50579	Sterimol/L: 16.7379

Surface and Volume Properties
Accessible surface: 547.247	Positive charged surface: 321.091	Negative charged surface: 226.156	Volume: 299.125
Hydrophobic surface: 381.065	Hydrophilic surface: 166.182

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.