MMsINC Database Search


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

MMsINC code: MMs02239239

Type: Neutral
Formula: C₂₅H₂₄NO₂+

SMILES:

O(C)c1cc(ccc1OC)Cc1[n+](ccc2c1cccc2)Cc1ccccc1

InChI:

InChI=1/C25H24NO2/c1-27-24-13-12-20(17-25(24)28-2)16-23-22-11-7-6-10-21(22)14-15-26(23)18-19-8-4-3-5-9-19/h3-15,17H,16,18H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.406 kcal/mol

Physical Properties
Molecular Weight: 370.472 g/mol	logS: -5.69875	SlogP: 5.04997	Reactive groups: 0

Topological Properties
Globularity: 0.158533	Sterimol/B1: 4.00956	Sterimol/B2: 4.60626	Sterimol/B3: 5.68516
Sterimol/B4: 8.35431	Sterimol/L: 16.3757

Surface and Volume Properties
Accessible surface: 634.859	Positive charged surface: 414.716	Negative charged surface: 211.846	Volume: 376.875
Hydrophobic surface: 602.937	Hydrophilic surface: 31.922

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.