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MMsINC code: MMs00141363

Type: Neutral
Formula: C₁₄H₁₈N₃+

SMILES:

[nH+]1ccccc1NCc1ccc(N(C)C)cc1

InChI:

InChI=1/C14H17N3/c1-17(2)13-8-6-12(7-9-13)11-16-14-5-3-4-10-15-14/h3-10H,11H2,1-2H3,(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.683 kcal/mol

Physical Properties
Molecular Weight: 228.319 g/mol	logS: -1.90538	SlogP: 2.4452	Reactive groups: 0

Topological Properties
Globularity: 0.0640763	Sterimol/B1: 2.3937	Sterimol/B2: 3.69799	Sterimol/B3: 3.74602
Sterimol/B4: 4.89134	Sterimol/L: 16.46

Surface and Volume Properties
Accessible surface: 495.368	Positive charged surface: 379.981	Negative charged surface: 115.387	Volume: 248.125
Hydrophobic surface: 421.045	Hydrophilic surface: 74.323

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

MMs00141364
ASINEX-ZINC00617335