MMsINC Database Search


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

MMsINC code: MMs00651834

Type: Neutral
Formula: C₂₃H₁₈N₂O₄

SMILES:

O1C(=Nc2c(cccc2)C1=O)c1ccc(NC(=O)Cc2ccc(OC)cc2)cc1

InChI:

InChI=1/C23H18N2O4/c1-28-18-12-6-15(7-13-18)14-21(26)24-17-10-8-16(9-11-17)22-25-20-5-3-2-4-19(20)23(27)29-22/h2-13H,14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.33 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -6.597	SlogP: 4.12507	Reactive groups: 0

Topological Properties
Globularity: 0.0313574	Sterimol/B1: 2.20295	Sterimol/B2: 2.75743	Sterimol/B3: 5.13069
Sterimol/B4: 7.80858	Sterimol/L: 20.7201

Surface and Volume Properties
Accessible surface: 673.087	Positive charged surface: 415.283	Negative charged surface: 257.804	Volume: 360.25
Hydrophobic surface: 552.984	Hydrophilic surface: 120.103

Pharmacophoric Properties
Hydrogen bond donors: 1	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.