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MMsINC code: MMs01730548

Type: Neutral
Formula: C₁₈H₂₄N₅+

SMILES:

[nH+]1ccccc1N1CCN(\N=C\c2ccc(N(C)C)cc2)CC1

InChI:

InChI=1/C18H23N5/c1-21(2)17-8-6-16(7-9-17)15-20-23-13-11-22(12-14-23)18-5-3-4-10-19-18/h3-10,15H,11-14H2,1-2H3/p+1/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9409 kcal/mol

Physical Properties
Molecular Weight: 310.425 g/mol	logS: -2.08536	SlogP: 1.7228	Reactive groups: 0

Topological Properties
Globularity: 0.0420401	Sterimol/B1: 3.37714	Sterimol/B2: 3.3807	Sterimol/B3: 4.10618
Sterimol/B4: 4.56656	Sterimol/L: 20.5661

Surface and Volume Properties
Accessible surface: 620.305	Positive charged surface: 505.945	Negative charged surface: 114.359	Volume: 328.5
Hydrophobic surface: 548.367	Hydrophilic surface: 71.938

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

MMs01730549
IBS-ZINC00135660