MMsINC Database Search


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MMsINC code: MMs01748708

Type: Neutral
Formula: C₂₂H₁₇N₄+

SMILES:

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

InChI:

InChI=1/C22H16N4/c1-26-19-14-8-7-13-18(19)25-22(26)21-20(15-9-3-2-4-10-15)23-16-11-5-6-12-17(16)24-21/h2-14H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.037 kcal/mol

Physical Properties
Molecular Weight: 337.406 g/mol	logS: -6.02304	SlogP: 4.6288	Reactive groups: 0

Topological Properties
Globularity: 0.0833249	Sterimol/B1: 2.14549	Sterimol/B2: 2.82815	Sterimol/B3: 4.39088
Sterimol/B4: 9.49223	Sterimol/L: 15.861

Surface and Volume Properties
Accessible surface: 580.882	Positive charged surface: 362.682	Negative charged surface: 216.829	Volume: 336.125
Hydrophobic surface: 506.916	Hydrophilic surface: 73.966

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: 0

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Ions/Tautomers related molecules

MMs01748709
IBS-ZINC00533715