MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01084522

Type: Neutral
Formula: C₁₇H₂₀N₃+

SMILES:

[N+](C)(C)(C)c1ccc(cc1)\C=N\N=C\c1ccccc1

InChI:

InChI=1/C17H20N3/c1-20(2,3)17-11-9-16(10-12-17)14-19-18-13-15-7-5-4-6-8-15/h4-14H,1-3H3/q+1/b18-13+,19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8103 kcal/mol

Physical Properties
Molecular Weight: 266.368 g/mol	logS: -3.28993	SlogP: 3.3363	Reactive groups: 0

Topological Properties
Globularity: 0.0192301	Sterimol/B1: 2.37533	Sterimol/B2: 3.8519	Sterimol/B3: 4.29246
Sterimol/B4: 4.7738	Sterimol/L: 18.3897

Surface and Volume Properties
Accessible surface: 547.755	Positive charged surface: 398.346	Negative charged surface: 149.409	Volume: 288.375
Hydrophobic surface: 448.266	Hydrophilic surface: 99.489

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.