MMsINC Database Search


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

MMsINC code: MMs00013187

Type: Ionized
Formula: C₁₀H₁₅N₂O₂+

SMILES:

O=[N+]([O-])c1ccc(cc1)C[NH2+]CCC

InChI:

InChI=1/C10H14N2O2/c1-2-7-11-8-9-3-5-10(6-4-9)12(13)14/h3-6,11H,2,7-8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1718 kcal/mol

Physical Properties
Molecular Weight: 195.242 g/mol	logS: -2.4202	SlogP: 1.3346	Reactive groups: 0

Topological Properties
Globularity: 0.0669226	Sterimol/B1: 2.4377	Sterimol/B2: 3.65257	Sterimol/B3: 3.6563
Sterimol/B4: 3.77582	Sterimol/L: 14.5698

Surface and Volume Properties
Accessible surface: 432.727	Positive charged surface: 262.688	Negative charged surface: 170.039	Volume: 197
Hydrophobic surface: 297.287	Hydrophilic surface: 135.44

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

MMs00013186
ACROSORGANICS-ZINC02170275