MMsINC Database Search


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

MMsINC code: MMs01932803

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O=C1Nc2c(cccc2)C(=C1)CN(C(=O)C(C)C)c1cc(ccc1)C

InChI:

InChI=1/C21H22N2O2/c1-14(2)21(25)23(17-8-6-7-15(3)11-17)13-16-12-20(24)22-19-10-5-4-9-18(16)19/h4-12,14H,13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.594 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.00004	SlogP: 4.01972	Reactive groups: 0

Topological Properties
Globularity: 0.24433	Sterimol/B1: 2.20513	Sterimol/B2: 2.67577	Sterimol/B3: 6.058
Sterimol/B4: 9.24876	Sterimol/L: 13.189

Surface and Volume Properties
Accessible surface: 563.867	Positive charged surface: 355.036	Negative charged surface: 208.831	Volume: 338.125
Hydrophobic surface: 426.302	Hydrophilic surface: 137.565

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.