MMsINC Database Search


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

MMsINC code: MMs00783040

Type: Ionized
Formula: C₁₄H₂₀N₃O₃+

SMILES:

O=C(N1CC[NH+](CC1)CCC)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H19N3O3/c1-2-7-15-8-10-16(11-9-15)14(18)12-3-5-13(6-4-12)17(19)20/h3-6H,2,7-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3766 kcal/mol

Physical Properties
Molecular Weight: 278.332 g/mol	logS: -2.76657	SlogP: 0.3455	Reactive groups: 0

Topological Properties
Globularity: 0.0740878	Sterimol/B1: 2.58347	Sterimol/B2: 3.43779	Sterimol/B3: 3.88927
Sterimol/B4: 5.33815	Sterimol/L: 17.2621

Surface and Volume Properties
Accessible surface: 527.854	Positive charged surface: 337.528	Negative charged surface: 190.326	Volume: 271.25
Hydrophobic surface: 368.291	Hydrophilic surface: 159.563

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00783039
CHEMBRIDGE-ZINC04748877