MMsINC Database Search


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

MMsINC code: MMs03212043

Type: Neutral
Formula: C₁₆H₁₈N₃+

SMILES:

[n+]1(c2cc(N)ccc2c2c(cc(N)cc2)c1CC)C

InChI:

InChI=1/C16H17N3/c1-3-15-14-8-10(17)4-6-12(14)13-7-5-11(18)9-16(13)19(15)2/h4-9,18H,3,17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.282 kcal/mol

Physical Properties
Molecular Weight: 252.341 g/mol	logS: -3.67784	SlogP: 2.90347	Reactive groups: 0

Topological Properties
Globularity: 0.0358141	Sterimol/B1: 2.05626	Sterimol/B2: 2.37928	Sterimol/B3: 3.83436
Sterimol/B4: 8.03475	Sterimol/L: 13.6143

Surface and Volume Properties
Accessible surface: 468.47	Positive charged surface: 310.23	Negative charged surface: 143.551	Volume: 258.5
Hydrophobic surface: 298.999	Hydrophilic surface: 169.471

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.