MMsINC Database Search


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

MMsINC code: MMs03444436

Type: Neutral
Formula: C₂₃H₂₃N₂O+

SMILES:

O(CCC)c1ccc(cc1)C[n+]1c2c([nH]c1-c1ccccc1)cccc2

InChI:

InChI=1/C23H22N2O/c1-2-16-26-20-14-12-18(13-15-20)17-25-22-11-7-6-10-21(22)24-23(25)19-8-4-3-5-9-19/h3-15H,2,16-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1895 kcal/mol

Physical Properties
Molecular Weight: 343.45 g/mol	logS: -6.70712	SlogP: 5.2259	Reactive groups: 0

Topological Properties
Globularity: 0.100746	Sterimol/B1: 3.31339	Sterimol/B2: 4.51338	Sterimol/B3: 6.3554
Sterimol/B4: 7.21402	Sterimol/L: 15.7598

Surface and Volume Properties
Accessible surface: 625.729	Positive charged surface: 398.191	Negative charged surface: 227.538	Volume: 356.875
Hydrophobic surface: 548.225	Hydrophilic surface: 77.504

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.