MMsINC Database Search


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

MMsINC code: MMs00789717

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C22H21NO2/c1-17(19-11-6-3-7-12-19)23-22(24)20-13-8-14-21(15-20)25-16-18-9-4-2-5-10-18/h2-15,17H,16H2,1H3,(H,23,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.157 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -5.4444	SlogP: 5.1185	Reactive groups: 0

Topological Properties
Globularity: 0.0454388	Sterimol/B1: 2.16011	Sterimol/B2: 2.23083	Sterimol/B3: 5.59437
Sterimol/B4: 6.75218	Sterimol/L: 20.2608

Surface and Volume Properties
Accessible surface: 642.947	Positive charged surface: 353.887	Negative charged surface: 289.06	Volume: 339.875
Hydrophobic surface: 580.653	Hydrophilic surface: 62.294

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.