MMsINC Database Search


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MMsINC code: MMs02389099

Type: Ionized
Formula: C₁₂H₂₀N₃O₂+

SMILES:

O=[N+]([O-])c1ccc(NCC[NH+](CC)CC)cc1

InChI:

InChI=1/C12H19N3O2/c1-3-14(4-2)10-9-13-11-5-7-12(8-6-11)15(16)17/h5-8,13H,3-4,9-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0569 kcal/mol

Physical Properties
Molecular Weight: 238.311 g/mol	logS: -2.49949	SlogP: 0.9314	Reactive groups: 0

Topological Properties
Globularity: 0.0679066	Sterimol/B1: 2.33512	Sterimol/B2: 3.09865	Sterimol/B3: 3.97415
Sterimol/B4: 6.02779	Sterimol/L: 15.3482

Surface and Volume Properties
Accessible surface: 498.67	Positive charged surface: 313.752	Negative charged surface: 184.919	Volume: 248.625
Hydrophobic surface: 339.076	Hydrophilic surface: 159.594

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02389098
NCID-ZINC04522358