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MMsINC code: MMs01815857

Type: Neutral
Formula: C₂₂H₂₂N₃+

SMILES:

[nH+]1c2c(ccc3c2cccc3)c(NCCNc2ccccc2)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.147 kcal/mol

Physical Properties
Molecular Weight: 328.439 g/mol	logS: -5.52756	SlogP: 4.63952	Reactive groups: 0

Topological Properties
Globularity: 0.00429977	Sterimol/B1: 1.969	Sterimol/B2: 2.37368	Sterimol/B3: 2.38421
Sterimol/B4: 9.18218	Sterimol/L: 19.9277

Surface and Volume Properties
Accessible surface: 629.642	Positive charged surface: 380.174	Negative charged surface: 232.861	Volume: 344.375
Hydrophobic surface: 581.615	Hydrophilic surface: 48.027

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

MMs01815858
IBS-ZINC02253478