MMsINC Database Search


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

MMsINC code: MMs03483583

Type: Neutral
Formula: C₂₃H₂₂N₃O+

SMILES:

O=C(NC(Cc1ccccc1)c1[n+](c2c([nH]1)cccc2)C)c1ccccc1

InChI:

InChI=1/C23H21N3O/c1-26-21-15-9-8-14-19(21)24-22(26)20(16-17-10-4-2-5-11-17)25-23(27)18-12-6-3-7-13-18/h2-15,20H,16H2,1H3,(H,25,27)/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.037 kcal/mol

Physical Properties
Molecular Weight: 356.449 g/mol	logS: -5.24942	SlogP: 4.16087	Reactive groups: 0

Topological Properties
Globularity: 0.117405	Sterimol/B1: 2.35542	Sterimol/B2: 4.59754	Sterimol/B3: 5.16009
Sterimol/B4: 7.92317	Sterimol/L: 15.4101

Surface and Volume Properties
Accessible surface: 622.434	Positive charged surface: 378.049	Negative charged surface: 244.385	Volume: 360.75
Hydrophobic surface: 545.26	Hydrophilic surface: 77.174

Pharmacophoric Properties
Hydrogen bond donors: 1	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.