MMsINC Database Search


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MMsINC code: MMs02260650

Type: Neutral
Formula: C₂₅H₂₀N+

SMILES:

[n+]1(cc(cc(c1)-c1ccccc1)-c1ccccc1)\C=C\c1ccccc1

InChI:

InChI=1/C25H20N/c1-4-10-21(11-5-1)16-17-26-19-24(22-12-6-2-7-13-22)18-25(20-26)23-14-8-3-9-15-23/h1-20H/q+1/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.909 kcal/mol

Physical Properties
Molecular Weight: 334.442 g/mol	logS: -6.88959	SlogP: 5.936	Reactive groups: 0

Topological Properties
Globularity: 0.000529342	Sterimol/B1: 2.12585	Sterimol/B2: 2.36096	Sterimol/B3: 5.64593
Sterimol/B4: 9.22864	Sterimol/L: 17.0662

Surface and Volume Properties
Accessible surface: 625.22	Positive charged surface: 320.103	Negative charged surface: 283.159	Volume: 353.875
Hydrophobic surface: 587.336	Hydrophilic surface: 37.884

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

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Ions/Tautomers related molecules: no related molecules available.