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MMsINC code: MMs01559203

Type: Neutral
Formula: C₂₈H₂₁N₄+

SMILES:

[nH+]1c2c([nH]c1/C(=C/c1ccc(N(c3ccccc3)c3ccccc3)cc1)/C#N)ccc
c2

InChI:

InChI=1/C28H20N4/c29-20-22(28-30-26-13-7-8-14-27(26)31-28)19-21-15-17-25(18-16-21)32(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-19H,(H,30,31)/p+1/b22-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.233 kcal/mol

Physical Properties
Molecular Weight: 413.504 g/mol	logS: -7.82138	SlogP: 6.51598	Reactive groups: 0

Topological Properties
Globularity: 0.0289979	Sterimol/B1: 2.42979	Sterimol/B2: 2.78521	Sterimol/B3: 3.69101
Sterimol/B4: 9.79295	Sterimol/L: 20.1696

Surface and Volume Properties
Accessible surface: 731.654	Positive charged surface: 417.63	Negative charged surface: 314.024	Volume: 425
Hydrophobic surface: 612.151	Hydrophilic surface: 119.503

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

MMs01559204
ENAMINE-ZINC04864665