MMsINC Database Search


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

MMsINC code: MMs02466629

Type: Tautomer
Formula: C₁₆H₂₀N₃+

SMILES:

[N+](NC(=N)c1ccccc1)(Cc1ccccc1)(C)C

InChI:

InChI=1/C16H20N3/c1-19(2,13-14-9-5-3-6-10-14)18-16(17)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3,(H2,17,18)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.367 kcal/mol

Physical Properties
Molecular Weight: 254.357 g/mol	logS: -3.3791	SlogP: 3.05957	Reactive groups: 0

Topological Properties
Globularity: 0.0837139	Sterimol/B1: 1.62365	Sterimol/B2: 3.59913	Sterimol/B3: 3.77246
Sterimol/B4: 6.21936	Sterimol/L: 16.3783

Surface and Volume Properties
Accessible surface: 490.367	Positive charged surface: 314.062	Negative charged surface: 176.305	Volume: 269.125
Hydrophobic surface: 425.778	Hydrophilic surface: 64.589

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

Parent related molecule:

MMs02466628
NCID-ZINC05493198