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MMsINC code: MMs01828013

Type: Neutral
Formula: C₂₉H₂₆N₃+

SMILES:

[nH+]1c(c([nH]c1-c1ccc(N(C)C)cc1)-c1ccccc1)-c1ccc(cc1)-c1ccc
cc1

InChI:

InChI=1/C29H25N3/c1-32(2)26-19-17-25(18-20-26)29-30-27(23-11-7-4-8-12-23)28(31-29)24-15-13-22(14-16-24)21-9-5-3-6-10-21/h3-20H,1-2H3,(H,30,31)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.388 kcal/mol

Physical Properties
Molecular Weight: 416.548 g/mol	logS: -9.79452	SlogP: 6.5628	Reactive groups: 0

Topological Properties
Globularity: 0.0272412	Sterimol/B1: 2.5532	Sterimol/B2: 3.58929	Sterimol/B3: 3.8479
Sterimol/B4: 10.5151	Sterimol/L: 21.5277

Surface and Volume Properties
Accessible surface: 754.694	Positive charged surface: 500.925	Negative charged surface: 249.719	Volume: 439.375
Hydrophobic surface: 712.384	Hydrophilic surface: 42.31

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: 0

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Ions/Tautomers related molecules

MMs01828014
IBS-ZINC02303880