MMsINC Database Search


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

MMsINC code: MMs03156110

Type: Neutral
Formula: C₁₉H₂₃N₃O₄

SMILES:

O=C1N(C(=O)CC1C)c1cc([N+](=O)[O-])c(NCCC=2CCCCC=2)cc1

InChI:

InChI=1/C19H23N3O4/c1-13-11-18(23)21(19(13)24)15-7-8-16(17(12-15)22(25)26)20-10-9-14-5-3-2-4-6-14/h5,7-8,12-13,20H,2-4,6,9-11H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7633 kcal/mol

Physical Properties
Molecular Weight: 357.41 g/mol	logS: -4.53678	SlogP: 3.7966	Reactive groups: 0

Topological Properties
Globularity: 0.0510043	Sterimol/B1: 2.41589	Sterimol/B2: 3.05443	Sterimol/B3: 5.2668
Sterimol/B4: 6.97073	Sterimol/L: 18.8274

Surface and Volume Properties
Accessible surface: 634.051	Positive charged surface: 385.687	Negative charged surface: 248.364	Volume: 336.375
Hydrophobic surface: 447.147	Hydrophilic surface: 186.904

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.