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MMsINC code: MMs01531344

Type: Neutral
Formula: C₂₁H₂₁N₄+

SMILES:

[nH+]1ccc(cc1NC(c1c2c([nH]c1C)cccc2)c1ncccc1)C

InChI:

InChI=1/C21H20N4/c1-14-10-12-23-19(13-14)25-21(18-9-5-6-11-22-18)20-15(2)24-17-8-4-3-7-16(17)20/h3-13,21,24H,1-2H3,(H,23,25)/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7103 kcal/mol

Physical Properties
Molecular Weight: 329.427 g/mol	logS: -3.71786	SlogP: 4.29084	Reactive groups: 0

Topological Properties
Globularity: 0.23313	Sterimol/B1: 4.01875	Sterimol/B2: 5.2887	Sterimol/B3: 5.90621
Sterimol/B4: 6.16662	Sterimol/L: 15.1642

Surface and Volume Properties
Accessible surface: 590.84	Positive charged surface: 387.401	Negative charged surface: 200.529	Volume: 341.25
Hydrophobic surface: 504.248	Hydrophilic surface: 86.592

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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

MMs01531345
ENAMINE-ZINC04123462