MMsINC Database Search


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

MMsINC code: MMs01378558

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

O(CC(=O)NC(C)c1ccccc1)c1ccccc1-c1ccccc1

InChI:

InChI=1/C22H21NO2/c1-17(18-10-4-2-5-11-18)23-22(24)16-25-21-15-9-8-14-20(21)19-12-6-3-7-13-19/h2-15,17H,16H2,1H3,(H,23,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.253 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -6.12932	SlogP: 4.7053	Reactive groups: 0

Topological Properties
Globularity: 0.0519823	Sterimol/B1: 2.10831	Sterimol/B2: 4.55437	Sterimol/B3: 5.23713
Sterimol/B4: 7.45852	Sterimol/L: 16.9032

Surface and Volume Properties
Accessible surface: 629.343	Positive charged surface: 365.44	Negative charged surface: 259.106	Volume: 342.25
Hydrophobic surface: 574.587	Hydrophilic surface: 54.756

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.