MMsINC Database Search


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

MMsINC code: MMs00093626

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

O(CC(=O)N1CCc2c1cccc2)c1c2ncccc2ccc1

InChI:

InChI=1/C19H16N2O2/c22-18(21-12-10-14-5-1-2-8-16(14)21)13-23-17-9-3-6-15-7-4-11-20-19(15)17/h1-9,11H,10,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.258 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -4.09811	SlogP: 3.20287	Reactive groups: 0

Topological Properties
Globularity: 0.00755908	Sterimol/B1: 2.37669	Sterimol/B2: 2.38605	Sterimol/B3: 2.58398
Sterimol/B4: 6.89704	Sterimol/L: 16.4156

Surface and Volume Properties
Accessible surface: 544.723	Positive charged surface: 334.811	Negative charged surface: 204.831	Volume: 294.875
Hydrophobic surface: 480.915	Hydrophilic surface: 63.808

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.