MMsINC Database Search


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

MMsINC code: MMs01853395

Type: Neutral
Formula: C₂₃H₂₄N₃O₃+

SMILES:

O1CCOc2c1cc(NC(=O)C[n+]1cc(n3CCCc13)-c1ccc(cc1)C)cc2

InChI:

InChI=1/C23H23N3O3/c1-16-4-6-17(7-5-16)19-14-25(23-3-2-10-26(19)23)15-22(27)24-18-8-9-20-21(13-18)29-12-11-28-20/h4-9,13-14H,2-3,10-12,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.554 kcal/mol

Physical Properties
Molecular Weight: 390.463 g/mol	logS: -5.08532	SlogP: 3.63989	Reactive groups: 0

Topological Properties
Globularity: 0.0578054	Sterimol/B1: 2.267	Sterimol/B2: 3.01534	Sterimol/B3: 4.96854
Sterimol/B4: 8.45387	Sterimol/L: 20.7561

Surface and Volume Properties
Accessible surface: 682.288	Positive charged surface: 491.406	Negative charged surface: 190.882	Volume: 376.625
Hydrophobic surface: 592.638	Hydrophilic surface: 89.65

Pharmacophoric Properties
Hydrogen bond donors: 1	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.