MMsINC Database Search


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

MMsINC code: MMs03903753

Type: Neutral
Formula: C₂₀H₁₆N₃O+

SMILES:

Oc1ccccc1C1[n+]2c([nH]c3c2cccc3)-c2c(N1)cccc2

InChI:

InChI=1/C20H15N3O/c24-18-12-6-2-8-14(18)20-21-15-9-3-1-7-13(15)19-22-16-10-4-5-11-17(16)23(19)20/h1-12,20H,(H2,21,22,24)/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8884 kcal/mol

Physical Properties
Molecular Weight: 314.368 g/mol	logS: -5.59184	SlogP: 3.8959	Reactive groups: 0

Topological Properties
Globularity: 0.237046	Sterimol/B1: 2.31007	Sterimol/B2: 4.24908	Sterimol/B3: 4.27523
Sterimol/B4: 9.35195	Sterimol/L: 13.7148

Surface and Volume Properties
Accessible surface: 533.534	Positive charged surface: 317.881	Negative charged surface: 215.653	Volume: 301.625
Hydrophobic surface: 439.237	Hydrophilic surface: 94.297

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

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.