MMsINC Database Search


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

MMsINC code: MMs00731431

Type: Ionized
Formula: C₁₆H₂₀N₃O₂+

SMILES:

o1cccc1C(=O)Nc1ccccc1N1CC[NH+](CC1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1601 kcal/mol

Physical Properties
Molecular Weight: 286.355 g/mol	logS: -3.05619	SlogP: 0.8666	Reactive groups: 0

Topological Properties
Globularity: 0.116311	Sterimol/B1: 2.19385	Sterimol/B2: 3.52631	Sterimol/B3: 3.62728
Sterimol/B4: 9.28943	Sterimol/L: 12.3095

Surface and Volume Properties
Accessible surface: 507.985	Positive charged surface: 355.015	Negative charged surface: 152.97	Volume: 289.375
Hydrophobic surface: 415.687	Hydrophilic surface: 92.298

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

MMs00731430
CHEMBRIDGE-ZINC02874786