MMsINC Database Search


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

MMsINC code: MMs01618666

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

o1cccc1C(N(C)C)CNC(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H24N2O2/c1-24(2)19(20-14-9-15-26-20)16-23-22(25)21(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-15,19,21H,16H2,1-2H3,(H,23,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.139 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -4.6523	SlogP: 3.9261	Reactive groups: 0

Topological Properties
Globularity: 0.161021	Sterimol/B1: 2.58113	Sterimol/B2: 3.7127	Sterimol/B3: 5.95842
Sterimol/B4: 7.42424	Sterimol/L: 15.8067

Surface and Volume Properties
Accessible surface: 639.538	Positive charged surface: 409.578	Negative charged surface: 229.96	Volume: 357.5
Hydrophobic surface: 612.484	Hydrophilic surface: 27.054

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

MMs01618667
ENAMINE-ZINC05511554