MMsINC Database Search


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

MMsINC code: MMs00259689

Type: Ionized
Formula: C₁₆H₂₀N₃O+

SMILES:

O=C(NCCC[NH2+]Cc1ccccc1)c1ccncc1

InChI:

InChI=1/C16H19N3O/c20-16(15-7-11-17-12-8-15)19-10-4-9-18-13-14-5-2-1-3-6-14/h1-3,5-8,11-12,18H,4,9-10,13H2,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.048 kcal/mol

Physical Properties
Molecular Weight: 270.356 g/mol	logS: -1.98509	SlogP: 1.2315	Reactive groups: 0

Topological Properties
Globularity: 0.0718218	Sterimol/B1: 2.23964	Sterimol/B2: 3.72304	Sterimol/B3: 3.93067
Sterimol/B4: 6.03688	Sterimol/L: 17.6405

Surface and Volume Properties
Accessible surface: 559.525	Positive charged surface: 400.215	Negative charged surface: 159.311	Volume: 285.125
Hydrophobic surface: 466.553	Hydrophilic surface: 92.972

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:

MMs00259688
ASINEX-ZINC01902962