MMsINC Database Search


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

MMsINC code: MMs03169570

Type: Neutral
Formula: C₂₂H₂₂NO+

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=C\c1[n+](cccc1)CC

InChI:

InChI=1/C22H22NO/c1-2-23-17-7-6-10-21(23)14-11-19-12-15-22(16-13-19)24-18-20-8-4-3-5-9-20/h3-17H,2,18H2,1H3/q+1/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.978 kcal/mol

Physical Properties
Molecular Weight: 316.424 g/mol	logS: -4.54205	SlogP: 5.2762	Reactive groups: 0

Topological Properties
Globularity: 0.0303866	Sterimol/B1: 2.46435	Sterimol/B2: 2.56971	Sterimol/B3: 4.55424
Sterimol/B4: 7.2327	Sterimol/L: 20.4466

Surface and Volume Properties
Accessible surface: 627.595	Positive charged surface: 375.063	Negative charged surface: 252.531	Volume: 337.75
Hydrophobic surface: 568.828	Hydrophilic surface: 58.767

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.