MMsINC Database Search


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

MMsINC code: MMs02237893

Type: Neutral
Formula: C₂₃H₂₁N₃O+2

SMILES:

Oc1ccc2[nH]c3c(c2c1-[n+]1ccccc1)c(c1c(cc[n+](c1)C)c3C)C

InChI:

InChI=1/C23H19N3O/c1-14-17-13-25(3)12-9-16(17)15(2)22-20(14)21-18(24-22)7-8-19(27)23(21)26-10-5-4-6-11-26/h4-13H,1-3H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=229.942 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -4.7186	SlogP: 4.25714	Reactive groups: 0

Topological Properties
Globularity: 0.0575755	Sterimol/B1: 2.21594	Sterimol/B2: 3.56824	Sterimol/B3: 3.59615
Sterimol/B4: 9.87132	Sterimol/L: 14.1987

Surface and Volume Properties
Accessible surface: 575.762	Positive charged surface: 396.991	Negative charged surface: 158.367	Volume: 346
Hydrophobic surface: 455.344	Hydrophilic surface: 120.418

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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.