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MMsINC code: MMs01950463

Type: Neutral
Formula: C₂₂H₂₂N₃+

SMILES:

[nH+]1c2c(n(Cc3ccccc3)c1CNc1cc(ccc1)C)cccc2

InChI:

InChI=1/C22H21N3/c1-17-8-7-11-19(14-17)23-15-22-24-20-12-5-6-13-21(20)25(22)16-18-9-3-2-4-10-18/h2-14,23H,15-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7455 kcal/mol

Physical Properties
Molecular Weight: 328.439 g/mol	logS: -5.3122	SlogP: 4.95702	Reactive groups: 0

Topological Properties
Globularity: 0.116538	Sterimol/B1: 2.48604	Sterimol/B2: 5.03679	Sterimol/B3: 5.1874
Sterimol/B4: 5.53382	Sterimol/L: 16.0086

Surface and Volume Properties
Accessible surface: 581.553	Positive charged surface: 374.786	Negative charged surface: 206.768	Volume: 346.25
Hydrophobic surface: 524.627	Hydrophilic surface: 56.926

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01950464
IBS-ZINC05459861