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MMsINC code: MMs01831894

Type: Neutral
Formula: C₂₅H₂₅N₂+

SMILES:

[nH+]1c(c([nH]c1-c1cc(ccc1C)C)-c1ccccc1)-c1cc(C)c(cc1)C

InChI:

InChI=1/C25H24N2/c1-16-10-11-18(3)22(14-16)25-26-23(20-8-6-5-7-9-20)24(27-25)21-13-12-17(2)19(4)15-21/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)=85.8891 kcal/mol

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

Topological Properties
Globularity: 0.125193	Sterimol/B1: 2.41721	Sterimol/B2: 5.72308	Sterimol/B3: 6.46201
Sterimol/B4: 7.22093	Sterimol/L: 16.4609

Surface and Volume Properties
Accessible surface: 675.131	Positive charged surface: 421.009	Negative charged surface: 254.123	Volume: 380
Hydrophobic surface: 642.905	Hydrophilic surface: 32.226

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

MMs01831895
IBS-ZINC02322168