MMsINC Database Search


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

MMsINC code: MMs00110870

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O1CCN(CC1)c1ccc(NC(=O)c2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C21H20N2O2/c24-21(20-7-3-5-16-4-1-2-6-19(16)20)22-17-8-10-18(11-9-17)23-12-14-25-15-13-23/h1-11H,12-15H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.887 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -5.45164	SlogP: 3.9287	Reactive groups: 0

Topological Properties
Globularity: 0.025907	Sterimol/B1: 2.78399	Sterimol/B2: 2.8843	Sterimol/B3: 3.76755
Sterimol/B4: 6.96729	Sterimol/L: 18.1523

Surface and Volume Properties
Accessible surface: 583.936	Positive charged surface: 370.925	Negative charged surface: 202.654	Volume: 325.625
Hydrophobic surface: 530.27	Hydrophilic surface: 53.666

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.