MMsINC Database Search


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

MMsINC code: MMs00316823

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O(\N=C(/N)\c1cccnc1)C(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C17H19N3O2/c1-17(2,3)14-8-6-12(7-9-14)16(21)22-20-15(18)13-5-4-10-19-11-13/h4-11H,1-3H3,(H2,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.289 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -4.68967	SlogP: 2.8564	Reactive groups: 0

Topological Properties
Globularity: 0.0208103	Sterimol/B1: 2.3753	Sterimol/B2: 3.91521	Sterimol/B3: 4.16074
Sterimol/B4: 4.87393	Sterimol/L: 18.3641

Surface and Volume Properties
Accessible surface: 554.159	Positive charged surface: 356.265	Negative charged surface: 197.893	Volume: 296.125
Hydrophobic surface: 388.162	Hydrophilic surface: 165.997

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.