MMsINC Database Search


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

MMsINC code: MMs01380713

Type: Neutral
Formula: C₁₇H₂₀N₃O+

SMILES:

O=C(N1CCc2c1cccc2)C[n+]1ccc(N(C)C)cc1

InChI:

InChI=1/C17H20N3O/c1-18(2)15-8-10-19(11-9-15)13-17(21)20-12-7-14-5-3-4-6-16(14)20/h3-6,8-11H,7,12-13H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.311 kcal/mol

Physical Properties
Molecular Weight: 282.367 g/mol	logS: -1.99808	SlogP: 1.89577	Reactive groups: 0

Topological Properties
Globularity: 0.0660429	Sterimol/B1: 2.36437	Sterimol/B2: 4.27725	Sterimol/B3: 4.89574
Sterimol/B4: 4.94159	Sterimol/L: 16.5166

Surface and Volume Properties
Accessible surface: 536.805	Positive charged surface: 408.757	Negative charged surface: 128.048	Volume: 288.5
Hydrophobic surface: 481.746	Hydrophilic surface: 55.059

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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:

Ions/Tautomers related molecules: no related molecules available.