MMsINC Database Search


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MMsINC code: MMs00838478

Type: Neutral
Formula: C₂₁H₁₇N₄+

SMILES:

[nH+]1c2n(C=CC=C2)c(Nc2ccccc2)c1-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H16N4/c1-2-8-15(9-3-1)23-21-20(24-19-12-6-7-13-25(19)21)17-14-22-18-11-5-4-10-16(17)18/h1-14,22-23H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3589 kcal/mol

Physical Properties
Molecular Weight: 325.395 g/mol	logS: -5.20799	SlogP: 4.6916	Reactive groups: 0

Topological Properties
Globularity: 0.0596544	Sterimol/B1: 2.6643	Sterimol/B2: 3.2227	Sterimol/B3: 3.68794
Sterimol/B4: 8.84919	Sterimol/L: 16.1985

Surface and Volume Properties
Accessible surface: 577.654	Positive charged surface: 338.725	Negative charged surface: 234.267	Volume: 326.25
Hydrophobic surface: 482.657	Hydrophilic surface: 94.997

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00838479
CHEMDIV-ZINC00201191