MMsINC Database Search


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

MMsINC code: MMs00756283

Type: Ionized
Formula: C₁₇H₂₀N₃O₂+

SMILES:

O=[N+]([O-])c1ccc(N2CC[NH+](CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C17H19N3O2/c21-20(22)17-8-6-16(7-9-17)19-12-10-18(11-13-19)14-15-4-2-1-3-5-15/h1-9H,10-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.98 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -3.89276	SlogP: 1.7663	Reactive groups: 0

Topological Properties
Globularity: 0.0540417	Sterimol/B1: 2.5563	Sterimol/B2: 3.22894	Sterimol/B3: 4.45344
Sterimol/B4: 5.07726	Sterimol/L: 17.9046

Surface and Volume Properties
Accessible surface: 548.284	Positive charged surface: 333.32	Negative charged surface: 214.963	Volume: 297.875
Hydrophobic surface: 434.99	Hydrophilic surface: 113.294

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:

MMs00756282
CHEMBRIDGE-ZINC03880032