MMsINC Database Search


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

MMsINC code: MMs00277113

Type: Neutral
Formula: C₁₅H₂₃N₃O₃

SMILES:

O=C(NCCCN(CC)CC)c1cc(C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C15H23N3O3/c1-4-17(5-2)10-6-9-16-15(19)13-7-8-14(18(20)21)12(3)11-13/h7-8,11H,4-6,9-10H2,1-3H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6649 kcal/mol

Physical Properties
Molecular Weight: 293.367 g/mol	logS: -3.23579	SlogP: 2.36492	Reactive groups: 0

Topological Properties
Globularity: 0.0336904	Sterimol/B1: 2.35586	Sterimol/B2: 2.44774	Sterimol/B3: 4.79896
Sterimol/B4: 6.04179	Sterimol/L: 17.3982

Surface and Volume Properties
Accessible surface: 571.25	Positive charged surface: 357.983	Negative charged surface: 213.267	Volume: 295.625
Hydrophobic surface: 410.361	Hydrophilic surface: 160.889

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00277114
ASINEX-ZINC02736228