MMsINC Database Search


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

MMsINC code: MMs00701879

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(CC(=O)NCCCOC)c1ccc(cc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C19H20N2O3/c1-23-12-2-11-21-19(22)14-24-18-9-7-17(8-10-18)16-5-3-15(13-20)4-6-16/h3-10H,2,11-12,14H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3736 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -4.72955	SlogP: 2.75678	Reactive groups: 0

Topological Properties
Globularity: 0.00505021	Sterimol/B1: 2.3754	Sterimol/B2: 2.37731	Sterimol/B3: 3.53692
Sterimol/B4: 5.23358	Sterimol/L: 24.1934

Surface and Volume Properties
Accessible surface: 640.119	Positive charged surface: 404.902	Negative charged surface: 224.146	Volume: 322
Hydrophobic surface: 493.669	Hydrophilic surface: 146.45

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.