MMsINC Database Search


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

MMsINC code: MMs01712315

Type: Neutral
Formula: C₁₆H₂₃N₃O

SMILES:

OC(C(C)(C)C)(CCc1ccccc1)Cn1ncnc1

InChI:

InChI=1/C16H23N3O/c1-15(2,3)16(20,11-19-13-17-12-18-19)10-9-14-7-5-4-6-8-14/h4-8,12-13,20H,9-11H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.244 kcal/mol

Physical Properties
Molecular Weight: 273.38 g/mol	logS: -2.63851	SlogP: 2.95447	Reactive groups: 0

Topological Properties
Globularity: 0.116919	Sterimol/B1: 2.48255	Sterimol/B2: 3.07808	Sterimol/B3: 4.42096
Sterimol/B4: 6.0149	Sterimol/L: 15.1836

Surface and Volume Properties
Accessible surface: 493.267	Positive charged surface: 330.39	Negative charged surface: 162.877	Volume: 284.25
Hydrophobic surface: 370.476	Hydrophilic surface: 122.791

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.