MMsINC Database Search


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

MMsINC code: MMs01808547

Type: Neutral
Formula: C₂₃H₂₂N₃O₂+

SMILES:

O(C)c1ccc(cc1)C(=O)C[n+]1cc2nc(n(c2cc1)C)Cc1ccccc1

InChI:

InChI=1/C23H22N3O2/c1-25-21-12-13-26(16-22(27)18-8-10-19(28-2)11-9-18)15-20(21)24-23(25)14-17-6-4-3-5-7-17/h3-13,15H,14,16H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.033 kcal/mol

Physical Properties
Molecular Weight: 372.448 g/mol	logS: -4.09445	SlogP: 3.96867	Reactive groups: 0

Topological Properties
Globularity: 0.0433459	Sterimol/B1: 2.38219	Sterimol/B2: 2.9481	Sterimol/B3: 4.48581
Sterimol/B4: 7.8717	Sterimol/L: 20.9057

Surface and Volume Properties
Accessible surface: 663.592	Positive charged surface: 458.748	Negative charged surface: 204.844	Volume: 370.375
Hydrophobic surface: 577.554	Hydrophilic surface: 86.038

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.