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MMsINC code: MMs01551567

Type: Neutral
Formula: C₂₃H₂₂N₃+

SMILES:

[nH+]1c2c([nH]c1/C(=C\c1ccc(N(C)C)cc1)/c1ccccc1)cccc2

InChI:

InChI=1/C23H21N3/c1-26(2)19-14-12-17(13-15-19)16-20(18-8-4-3-5-9-18)23-24-21-10-6-7-11-22(21)25-23/h3-16H,1-2H3,(H,24,25)/p+1/b20-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5867 kcal/mol

Physical Properties
Molecular Weight: 340.45 g/mol	logS: -5.56419	SlogP: 4.45419	Reactive groups: 0

Topological Properties
Globularity: 0.101405	Sterimol/B1: 2.48947	Sterimol/B2: 3.47898	Sterimol/B3: 4.7557
Sterimol/B4: 8.5751	Sterimol/L: 16.4638

Surface and Volume Properties
Accessible surface: 639.719	Positive charged surface: 442.069	Negative charged surface: 197.65	Volume: 358.25
Hydrophobic surface: 603.846	Hydrophilic surface: 35.873

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1

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Ions/Tautomers related molecules

MMs01551568
ENAMINE-ZINC04747258