MMsINC Database Search


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

MMsINC code: MMs02054836

Type: Neutral
Formula: C₁₉H₁₉N₃O₄

SMILES:

O=C1N(CC(NC(=O)c2cccc([N+](=O)[O-])c2C)C1)c1ccc(cc1)C

InChI:

InChI=1/C19H19N3O4/c1-12-6-8-15(9-7-12)21-11-14(10-18(21)23)20-19(24)16-4-3-5-17(13(16)2)22(25)26/h3-9,14H,10-11H2,1-2H3,(H,20,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.424 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -4.87683	SlogP: 2.74694	Reactive groups: 0

Topological Properties
Globularity: 0.0536169	Sterimol/B1: 3.4892	Sterimol/B2: 3.56605	Sterimol/B3: 4.07423
Sterimol/B4: 6.69548	Sterimol/L: 18.551

Surface and Volume Properties
Accessible surface: 596.985	Positive charged surface: 323.861	Negative charged surface: 273.124	Volume: 323.875
Hydrophobic surface: 467.205	Hydrophilic surface: 129.78

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

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.