MMsINC Database Search


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

MMsINC code: MMs01754858

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O(c1ccc(cc1)C(C)(C)C)c1nc(cc(n1)C#N)-c1ccccc1

InChI:

InChI=1/C21H19N3O/c1-21(2,3)16-9-11-18(12-10-16)25-20-23-17(14-22)13-19(24-20)15-7-5-4-6-8-15/h4-13H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7642 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -7.5908	SlogP: 5.10508	Reactive groups: 0

Topological Properties
Globularity: 0.0413215	Sterimol/B1: 2.42398	Sterimol/B2: 3.52863	Sterimol/B3: 4.78711
Sterimol/B4: 6.94329	Sterimol/L: 18.463

Surface and Volume Properties
Accessible surface: 616.033	Positive charged surface: 347.545	Negative charged surface: 263.067	Volume: 332.5
Hydrophobic surface: 448.629	Hydrophilic surface: 167.404

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.