MMsINC Database Search


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

MMsINC code: MMs02644604

Type: Ionized
Formula: C₁₃H₂₁N₃O₂+2

SMILES:

O=[N+]([O-])c1cc(ccc1)C[NH+]1CC[NH+](CC1)CC

InChI:

InChI=1/C13H19N3O2/c1-2-14-6-8-15(9-7-14)11-12-4-3-5-13(10-12)16(17)18/h3-5,10H,2,6-9,11H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.922 kcal/mol

Physical Properties
Molecular Weight: 251.33 g/mol	logS: -2.37172	SlogP: -0.8355	Reactive groups: 0

Topological Properties
Globularity: 0.124812	Sterimol/B1: 3.13576	Sterimol/B2: 3.23068	Sterimol/B3: 4.69185
Sterimol/B4: 5.0349	Sterimol/L: 15.2914

Surface and Volume Properties
Accessible surface: 492.721	Positive charged surface: 336.689	Negative charged surface: 156.032	Volume: 255.125
Hydrophobic surface: 345.595	Hydrophilic surface: 147.126

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

Parent related molecule:

MMs02644603
PUBCHEM-ZINC00240514