MMsINC Database Search


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

MMsINC code: MMs00849885

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C1N(CC(C1)c1ccccc1)CC(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C20H22N2O2/c1-14-8-9-18(10-15(14)2)21-19(23)13-22-12-17(11-20(22)24)16-6-4-3-5-7-16/h3-10,17H,11-13H2,1-2H3,(H,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1201 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.33608	SlogP: 3.25804	Reactive groups: 0

Topological Properties
Globularity: 0.0643893	Sterimol/B1: 2.72615	Sterimol/B2: 4.00837	Sterimol/B3: 4.59483
Sterimol/B4: 6.00328	Sterimol/L: 18.5447

Surface and Volume Properties
Accessible surface: 610.362	Positive charged surface: 379.928	Negative charged surface: 230.434	Volume: 328.625
Hydrophobic surface: 528.288	Hydrophilic surface: 82.074

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.