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MMsINC code: MMs01748883

Type: Neutral
Formula: C₂₂H₂₀N₃+

SMILES:

[nH+]1c2c(n3c1NC(CC3c1ccccc1)c1ccccc1)cccc2

InChI:

InChI=1/C22H19N3/c1-3-9-16(10-4-1)19-15-21(17-11-5-2-6-12-17)25-20-14-8-7-13-18(20)23-22(25)24-19/h1-14,19,21H,15H2,(H,23,24)/p+1/t19-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6637 kcal/mol

Physical Properties
Molecular Weight: 326.423 g/mol	logS: -5.95881	SlogP: 4.7927	Reactive groups: 0

Topological Properties
Globularity: 0.216043	Sterimol/B1: 2.26042	Sterimol/B2: 5.49756	Sterimol/B3: 5.73653
Sterimol/B4: 6.07484	Sterimol/L: 12.9511

Surface and Volume Properties
Accessible surface: 574.297	Positive charged surface: 354.851	Negative charged surface: 219.445	Volume: 334.125
Hydrophobic surface: 512.695	Hydrophilic surface: 61.602

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
Chiral centers: 2

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

MMs01748884
IBS-ZINC00534229