MMsINC Database Search


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

MMsINC code: MMs00812865

Type: Ionized
Formula: C₁₃H₂₀N₃O₃+

SMILES:

OCCN1CC[NH+](CC1)Cc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C13H19N3O3/c17-10-9-14-5-7-15(8-6-14)11-12-3-1-2-4-13(12)16(18)19/h1-4,17H,5-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4135 kcal/mol

Physical Properties
Molecular Weight: 266.321 g/mol	logS: -1.86636	SlogP: -0.446	Reactive groups: 0

Topological Properties
Globularity: 0.139425	Sterimol/B1: 2.36784	Sterimol/B2: 3.346	Sterimol/B3: 4.11141
Sterimol/B4: 6.1156	Sterimol/L: 14.3603

Surface and Volume Properties
Accessible surface: 479.181	Positive charged surface: 328.928	Negative charged surface: 150.253	Volume: 259.5
Hydrophobic surface: 367	Hydrophilic surface: 112.181

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs00812864
CHEMBRIDGE-ZINC04948650