MMsINC Database Search


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

MMsINC code: MMs02023438

Type: Ionized
Formula: C₁₆H₂₀N₃O₂+

SMILES:

O=C(C(=O)N1CC[NH+](CC1)C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C16H19N3O2/c1-11-14(12-5-3-4-6-13(12)17-11)15(20)16(21)19-9-7-18(2)8-10-19/h3-6,17H,7-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1411 kcal/mol

Physical Properties
Molecular Weight: 286.355 g/mol	logS: -2.382	SlogP: 0.01592	Reactive groups: 0

Topological Properties
Globularity: 0.0637607	Sterimol/B1: 2.2562	Sterimol/B2: 2.9095	Sterimol/B3: 4.17511
Sterimol/B4: 7.50446	Sterimol/L: 15.8501

Surface and Volume Properties
Accessible surface: 519.466	Positive charged surface: 362.648	Negative charged surface: 151.999	Volume: 287
Hydrophobic surface: 393.443	Hydrophilic surface: 126.023

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02023437
IFLAB-ZINC04163457