MMsINC Database Search


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

MMsINC code: MMs00732424

Type: Neutral
Formula: C₁₉H₂₁N₃O₆

SMILES:

O(C)c1cc(C(=O)Nc2ccccc2C(=O)NC(C)C)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C19H21N3O6/c1-11(2)20-18(23)12-7-5-6-8-14(12)21-19(24)13-9-16(27-3)17(28-4)10-15(13)22(25)26/h5-11H,1-4H3,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.89 kcal/mol

Physical Properties
Molecular Weight: 387.392 g/mol	logS: -5.04641	SlogP: 3.0025	Reactive groups: 0

Topological Properties
Globularity: 0.180876	Sterimol/B1: 2.71037	Sterimol/B2: 5.07215	Sterimol/B3: 6.32232
Sterimol/B4: 9.36951	Sterimol/L: 16.1066

Surface and Volume Properties
Accessible surface: 652.075	Positive charged surface: 429.034	Negative charged surface: 223.042	Volume: 352.75
Hydrophobic surface: 483.612	Hydrophilic surface: 168.463

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.