MMsINC Database Search


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

MMsINC code: MMs01456709

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O=C1N(Cc2ccc([N+](=O)[O-])cc2)C(=O)NC1(C)C1CCCCC1

InChI:

InChI=1/C17H21N3O4/c1-17(13-5-3-2-4-6-13)15(21)19(16(22)18-17)11-12-7-9-14(10-8-12)20(23)24/h7-10,13H,2-6,11H2,1H3,(H,18,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5737 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -5.0942	SlogP: 3.252	Reactive groups: 0

Topological Properties
Globularity: 0.0957502	Sterimol/B1: 2.11216	Sterimol/B2: 3.85722	Sterimol/B3: 4.74918
Sterimol/B4: 5.80153	Sterimol/L: 16.885

Surface and Volume Properties
Accessible surface: 543.886	Positive charged surface: 317.99	Negative charged surface: 225.896	Volume: 305.75
Hydrophobic surface: 366.487	Hydrophilic surface: 177.399

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.