MMsINC Database Search


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

MMsINC code: MMs03763697

Type: Neutral
Formula: C₁₆H₁₈N₃O₂+

SMILES:

O(C(=O)c1c(C)c([nH]c1C)-c1[nH]c2[n+](c1)cccc2)CC

InChI:

InChI=1/C16H17N3O2/c1-4-21-16(20)14-10(2)15(17-11(14)3)12-9-19-8-6-5-7-13(19)18-12/h5-9H,4H2,1-3H3,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5071 kcal/mol

Physical Properties
Molecular Weight: 284.339 g/mol	logS: -3.5729	SlogP: 2.54204	Reactive groups: 0

Topological Properties
Globularity: 0.0546015	Sterimol/B1: 2.08151	Sterimol/B2: 2.54274	Sterimol/B3: 5.04072
Sterimol/B4: 6.47354	Sterimol/L: 17.0527

Surface and Volume Properties
Accessible surface: 554.089	Positive charged surface: 374.553	Negative charged surface: 179.536	Volume: 281
Hydrophobic surface: 408.837	Hydrophilic surface: 145.252

Pharmacophoric Properties
Hydrogen bond donors: 1	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.