MMsINC Database Search


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

MMsINC code: MMs02410370

Type: Neutral
Formula: C₁₆H₁₇N₃

SMILES:

n1c2c(cc(C)c(N)c2)c(c2cc(C)c(N)cc12)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3181 kcal/mol

Physical Properties
Molecular Weight: 251.333 g/mol	logS: -4.05672	SlogP: 3.47766	Reactive groups: 0

Topological Properties
Globularity: 0.0100539	Sterimol/B1: 2.51195	Sterimol/B2: 2.51766	Sterimol/B3: 3.5514
Sterimol/B4: 5.37924	Sterimol/L: 14.286

Surface and Volume Properties
Accessible surface: 479.59	Positive charged surface: 302.187	Negative charged surface: 166.5	Volume: 256
Hydrophobic surface: 350.715	Hydrophilic surface: 128.875

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