MMsINC Database Search


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

MMsINC code: MMs03678269

Type: Neutral
Formula: C₂₁H₁₉N₂O+

SMILES:

O(CC[n+]1c2c([nH]c1-c1ccccc1)cccc2)c1ccccc1

InChI:

InChI=1/C21H18N2O/c1-3-9-17(10-4-1)21-22-19-13-7-8-14-20(19)23(21)15-16-24-18-11-5-2-6-12-18/h1-14H,15-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0528 kcal/mol

Physical Properties
Molecular Weight: 315.396 g/mol	logS: -6.20458	SlogP: 4.4678	Reactive groups: 0

Topological Properties
Globularity: 0.143976	Sterimol/B1: 2.52917	Sterimol/B2: 3.6642	Sterimol/B3: 4.16458
Sterimol/B4: 11.0774	Sterimol/L: 14.6773

Surface and Volume Properties
Accessible surface: 585.831	Positive charged surface: 344.483	Negative charged surface: 241.348	Volume: 320
Hydrophobic surface: 533.444	Hydrophilic surface: 52.387

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.