MMsINC Database Search


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

MMsINC code: MMs01077694

Type: Ionized
Formula: C₁₆H₂₀N₃O₂+

SMILES:

O1CC[NH+](CC1)CC(=O)Nc1cc(nc2c1cccc2)C

InChI:

InChI=1/C16H19N3O2/c1-12-10-15(13-4-2-3-5-14(13)17-12)18-16(20)11-19-6-8-21-9-7-19/h2-5,10H,6-9,11H2,1H3,(H,17,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1941 kcal/mol

Physical Properties
Molecular Weight: 286.355 g/mol	logS: -2.65388	SlogP: 0.39682	Reactive groups: 0

Topological Properties
Globularity: 0.0504945	Sterimol/B1: 1.969	Sterimol/B2: 3.1499	Sterimol/B3: 4.23839
Sterimol/B4: 8.91724	Sterimol/L: 15.8579

Surface and Volume Properties
Accessible surface: 539.13	Positive charged surface: 388.946	Negative charged surface: 145.231	Volume: 284.875
Hydrophobic surface: 455.044	Hydrophilic surface: 84.086

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01077693
CHEMSTAR-ZINC01198714