MMsINC Database Search


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

MMsINC code: MMs00960331

Type: Neutral
Formula: C₂₁H₁₈N₄O₄

SMILES:

o1nc(cc1-c1ccccc1O)C(=O)NC=1C(=O)N(N(C)C=1C)c1ccccc1

InChI:

InChI=1/C21H18N4O4/c1-13-19(21(28)25(24(13)2)14-8-4-3-5-9-14)22-20(27)16-12-18(29-23-16)15-10-6-7-11-17(15)26/h3-12,26H,1-2H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.002 kcal/mol

Physical Properties
Molecular Weight: 390.399 g/mol	logS: -4.81994	SlogP: 2.9021	Reactive groups: 0

Topological Properties
Globularity: 0.0421813	Sterimol/B1: 2.11544	Sterimol/B2: 3.6314	Sterimol/B3: 4.49035
Sterimol/B4: 8.87736	Sterimol/L: 20.1371

Surface and Volume Properties
Accessible surface: 660.406	Positive charged surface: 378.539	Negative charged surface: 281.867	Volume: 359
Hydrophobic surface: 514.904	Hydrophilic surface: 145.502

Pharmacophoric Properties
Hydrogen bond donors: 2	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.