MMsINC Database Search


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

MMsINC code: MMs01115966

Type: Neutral
Formula: C₂₁H₁₈N₂O₄

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)Nc1ccc(cc1)C(=O)c1ccncc1

InChI:

InChI=1/C21H18N2O4/c1-26-18-11-16(12-19(13-18)27-2)21(25)23-17-5-3-14(4-6-17)20(24)15-7-9-22-10-8-15/h3-13H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.064 kcal/mol

Physical Properties
Molecular Weight: 362.385 g/mol	logS: -4.2703	SlogP: 3.5821	Reactive groups: 0

Topological Properties
Globularity: 0.0278489	Sterimol/B1: 2.5481	Sterimol/B2: 3.14191	Sterimol/B3: 3.98978
Sterimol/B4: 6.70995	Sterimol/L: 20.1905

Surface and Volume Properties
Accessible surface: 624.537	Positive charged surface: 430.473	Negative charged surface: 194.064	Volume: 343.125
Hydrophobic surface: 514.866	Hydrophilic surface: 109.671

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.