MMsINC Database Search


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

MMsINC code: MMs00991573

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O=C(c1ccccc1)c1n(ccc1)CC(=O)NCC(C)c1ccccc1

InChI:

InChI=1/C22H22N2O2/c1-17(18-9-4-2-5-10-18)15-23-21(25)16-24-14-8-13-20(24)22(26)19-11-6-3-7-12-19/h2-14,17H,15-16H2,1H3,(H,23,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7908 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -4.15155	SlogP: 3.9054	Reactive groups: 0

Topological Properties
Globularity: 0.0833484	Sterimol/B1: 2.68936	Sterimol/B2: 4.02687	Sterimol/B3: 5.36501
Sterimol/B4: 6.68551	Sterimol/L: 17.1449

Surface and Volume Properties
Accessible surface: 639.891	Positive charged surface: 368.833	Negative charged surface: 271.058	Volume: 354.25
Hydrophobic surface: 544.53	Hydrophilic surface: 95.361

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.