MMsINC Database Search


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

MMsINC code: MMs02817648

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

O1C(C)(C)C(CCC1(C)c1[nH]c2c(n1)cccc2)C#N

InChI:

InChI=1/C16H19N3O/c1-15(2)11(10-17)8-9-16(3,20-15)14-18-12-6-4-5-7-13(12)19-14/h4-7,11H,8-9H2,1-3H3,(H,18,19)/t11-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6329 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -3.42046	SlogP: 3.81838	Reactive groups: 0

Topological Properties
Globularity: 0.135696	Sterimol/B1: 2.93248	Sterimol/B2: 3.46696	Sterimol/B3: 4.66792
Sterimol/B4: 5.42069	Sterimol/L: 15.2967

Surface and Volume Properties
Accessible surface: 500.281	Positive charged surface: 305.197	Negative charged surface: 195.084	Volume: 269.875
Hydrophobic surface: 357.557	Hydrophilic surface: 142.724

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.