MMsINC Database Search


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MMsINC code: MMs03285210

Type: Neutral
Formula: C₂₆H₂₀N₃+

SMILES:

[n+]1(c(cc(cc1-c1ccccc1)-c1ccccc1)-c1ccccc1)-c1cn[nH]c1

InChI:

InChI=1/C26H20N3/c1-4-10-20(11-5-1)23-16-25(21-12-6-2-7-13-21)29(24-18-27-28-19-24)26(17-23)22-14-8-3-9-15-22/h1-19H,(H,27,28)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.959 kcal/mol

Physical Properties
Molecular Weight: 374.467 g/mol	logS: -7.473	SlogP: 5.6874	Reactive groups: 0

Topological Properties
Globularity: 0.0520932	Sterimol/B1: 3.2954	Sterimol/B2: 3.51264	Sterimol/B3: 6.9957
Sterimol/B4: 7.41055	Sterimol/L: 15.1511

Surface and Volume Properties
Accessible surface: 616.646	Positive charged surface: 330.207	Negative charged surface: 271.865	Volume: 376
Hydrophobic surface: 547.411	Hydrophilic surface: 69.235

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.