MMsINC Database Search


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MMsINC code: MMs01806714

Type: Neutral
Formula: C₂₅H₂₅N₂+

SMILES:

[nH+]1c(c([nH]c1-c1cc(ccc1C)C)-c1cc(ccc1C)C)-c1ccccc1

InChI:

InChI=1/C25H24N2/c1-16-10-12-18(3)21(14-16)24-23(20-8-6-5-7-9-20)26-25(27-24)22-15-17(2)11-13-19(22)4/h5-15H,1-4H3,(H,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6973 kcal/mol

Physical Properties
Molecular Weight: 353.489 g/mol	logS: -9.33641	SlogP: 6.06348	Reactive groups: 0

Topological Properties
Globularity: 0.198574	Sterimol/B1: 2.38501	Sterimol/B2: 2.62165	Sterimol/B3: 7.02019
Sterimol/B4: 10.1785	Sterimol/L: 14.7789

Surface and Volume Properties
Accessible surface: 667.094	Positive charged surface: 416.948	Negative charged surface: 250.147	Volume: 379
Hydrophobic surface: 638.161	Hydrophilic surface: 28.933

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

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Ions/Tautomers related molecules

MMs01806715
IBS-ZINC02219474