MMsINC Database Search


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

MMsINC code: MMs02696881

Type: Neutral
Formula: C₁₇H₁₉N₃

SMILES:

n1c2c(n(C(C)C)c1Nc1ccc(cc1)C)cccc2

InChI:

InChI=1/C17H19N3/c1-12(2)20-16-7-5-4-6-15(16)19-17(20)18-14-10-8-13(3)9-11-14/h4-12H,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5392 kcal/mol

Physical Properties
Molecular Weight: 265.36 g/mol	logS: -5.04899	SlogP: 4.76472	Reactive groups: 0

Topological Properties
Globularity: 0.0597392	Sterimol/B1: 3.5011	Sterimol/B2: 3.7267	Sterimol/B3: 4.78681
Sterimol/B4: 6.19534	Sterimol/L: 14.8167

Surface and Volume Properties
Accessible surface: 518.772	Positive charged surface: 315.866	Negative charged surface: 202.906	Volume: 278.75
Hydrophobic surface: 459.825	Hydrophilic surface: 58.947

Pharmacophoric Properties
Hydrogen bond donors: 1	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.