MMsINC Database Search


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

MMsINC code: MMs01694916

Type: Neutral
Formula: C₂₃H₁₈N₄O₃

SMILES:

O1CC(=O)N(c2c1cccc2)CC(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H18N4O3/c28-21(13-27-19-7-3-4-8-20(19)30-14-22(27)29)24-16-11-9-15(10-12-16)23-25-17-5-1-2-6-18(17)26-23/h1-12H,13-14H2,(H,24,28)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.894 kcal/mol

Physical Properties
Molecular Weight: 398.422 g/mol	logS: -6.78199	SlogP: 3.594	Reactive groups: 0

Topological Properties
Globularity: 0.0706124	Sterimol/B1: 4.31129	Sterimol/B2: 4.59147	Sterimol/B3: 4.84119
Sterimol/B4: 5.29646	Sterimol/L: 19.4433

Surface and Volume Properties
Accessible surface: 680.677	Positive charged surface: 394.792	Negative charged surface: 285.885	Volume: 366.25
Hydrophobic surface: 556.393	Hydrophilic surface: 124.284

Pharmacophoric Properties
Hydrogen bond donors: 3	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.