MMsINC Database Search


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

MMsINC code: MMs01361581

Type: Neutral
Formula: C₂₁H₁₉N₃O₄

SMILES:

O(C)c1ccccc1Nc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1

InChI:

InChI=1/C21H19N3O4/c1-14-17(6-5-8-19(14)24(26)27)21(25)23-16-12-10-15(11-13-16)22-18-7-3-4-9-20(18)28-2/h3-13,22H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.585 kcal/mol

Physical Properties
Molecular Weight: 377.4 g/mol	logS: -5.97627	SlogP: 4.90772	Reactive groups: 0

Topological Properties
Globularity: 0.0116018	Sterimol/B1: 2.58179	Sterimol/B2: 2.61489	Sterimol/B3: 3.12973
Sterimol/B4: 6.8795	Sterimol/L: 20.1323

Surface and Volume Properties
Accessible surface: 633.726	Positive charged surface: 364.984	Negative charged surface: 268.741	Volume: 348.375
Hydrophobic surface: 516.239	Hydrophilic surface: 117.487

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.