MMsINC Database Search


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

MMsINC code: MMs02108592

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O(C(=O)c1cc(C#N)c(nc1-c1ccccc1)N1CCCC1)CC

InChI:

InChI=1/C19H19N3O2/c1-2-24-19(23)16-12-15(13-20)18(22-10-6-7-11-22)21-17(16)14-8-4-3-5-9-14/h3-5,8-9,12H,2,6-7,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.121 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.37284	SlogP: 3.39718	Reactive groups: 0

Topological Properties
Globularity: 0.0669747	Sterimol/B1: 3.23168	Sterimol/B2: 3.26854	Sterimol/B3: 3.51699
Sterimol/B4: 9.64414	Sterimol/L: 15.1842

Surface and Volume Properties
Accessible surface: 588.169	Positive charged surface: 396.984	Negative charged surface: 189.808	Volume: 316.125
Hydrophobic surface: 457.048	Hydrophilic surface: 131.121

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.