MMsINC Database Search


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MMsINC code: MMs00838480

Type: Neutral
Formula: C₂₂H₁₉N₄+

SMILES:

[nH+]1c2n(C=CC=C2)c(Nc2ccccc2C)c1-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H18N4/c1-15-8-2-4-10-18(15)24-22-21(25-20-12-6-7-13-26(20)22)17-14-23-19-11-5-3-9-16(17)19/h2-14,23-24H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2066 kcal/mol

Physical Properties
Molecular Weight: 339.422 g/mol	logS: -5.36846	SlogP: 5.00002	Reactive groups: 0

Topological Properties
Globularity: 0.144299	Sterimol/B1: 2.15583	Sterimol/B2: 2.36191	Sterimol/B3: 5.99001
Sterimol/B4: 9.72548	Sterimol/L: 15.286

Surface and Volume Properties
Accessible surface: 606.368	Positive charged surface: 359.112	Negative charged surface: 241.259	Volume: 343.875
Hydrophobic surface: 523.453	Hydrophilic surface: 82.915

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs00838481
CHEMDIV-ZINC00201195