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MMsINC code: MMs01750480

Type: Neutral
Formula: C₂₁H₁₅N₄+

SMILES:

[nH+]1c2c([nH]c1-c1nc3c(nc1-c1ccccc1)cccc3)cccc2

InChI:

InChI=1/C21H14N4/c1-2-8-14(9-3-1)19-20(23-16-11-5-4-10-15(16)22-19)21-24-17-12-6-7-13-18(17)25-21/h1-13H,(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8501 kcal/mol

Physical Properties
Molecular Weight: 323.379 g/mol	logS: -6.12903	SlogP: 4.2592	Reactive groups: 0

Topological Properties
Globularity: 0.0536047	Sterimol/B1: 2.36943	Sterimol/B2: 3.63871	Sterimol/B3: 3.6542
Sterimol/B4: 10.0121	Sterimol/L: 15.9442

Surface and Volume Properties
Accessible surface: 577.756	Positive charged surface: 340.181	Negative charged surface: 236.487	Volume: 318.75
Hydrophobic surface: 493.601	Hydrophilic surface: 84.155

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01750481
IBS-ZINC00539611