MMsINC Database Search


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

MMsINC code: MMs01000315

Type: Neutral
Formula: C₂₀H₁₈N₄O₄

SMILES:

O=C1N(C)C(=O)NC1(N1C(c2ccccc2)C(=O)N(C)C1=O)c1ccccc1

InChI:

InChI=1/C20H18N4O4/c1-22-16(25)15(13-9-5-3-6-10-13)24(19(22)28)20(14-11-7-4-8-12-14)17(26)23(2)18(27)21-20/h3-12,15H,1-2H3,(H,21,27)/t15-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5196 kcal/mol

Physical Properties
Molecular Weight: 378.388 g/mol	logS: -3.96421	SlogP: 2.0633	Reactive groups: 0

Topological Properties
Globularity: 0.672074	Sterimol/B1: 2.37454	Sterimol/B2: 2.76688	Sterimol/B3: 7.62876
Sterimol/B4: 8.42005	Sterimol/L: 10.5588

Surface and Volume Properties
Accessible surface: 581.119	Positive charged surface: 354.029	Negative charged surface: 227.09	Volume: 338.375
Hydrophobic surface: 466.489	Hydrophilic surface: 114.63

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

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.