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MMsINC code: MMs01892287

Type: Neutral
Formula: C₂₀H₂₂N₃+

SMILES:

[nH+]1c2c(cccc2)c(N)c(-c2ccccc2)c1N1CCCCC1

InChI:

InChI=1/C20H21N3/c21-19-16-11-5-6-12-17(16)22-20(23-13-7-2-8-14-23)18(19)15-9-3-1-4-10-15/h1,3-6,9-12H,2,7-8,13-14H2,(H2,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.002 kcal/mol

Physical Properties
Molecular Weight: 304.417 g/mol	logS: -5.08911	SlogP: 3.8934	Reactive groups: 0

Topological Properties
Globularity: 0.122648	Sterimol/B1: 2.10407	Sterimol/B2: 3.50421	Sterimol/B3: 3.82681
Sterimol/B4: 8.05957	Sterimol/L: 13.8544

Surface and Volume Properties
Accessible surface: 538.053	Positive charged surface: 375.429	Negative charged surface: 155.878	Volume: 319.625
Hydrophobic surface: 468.972	Hydrophilic surface: 69.081

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

MMs01892288
IBS-ZINC04769687