MMsINC Database Search


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

MMsINC code: MMs02586980

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O=C(N\C(=C\C=C\c1ccccc1)\C(=O)NC(C)C)c1ccc(cc1)C

InChI:

InChI=1/C22H24N2O2/c1-16(2)23-22(26)20(11-7-10-18-8-5-4-6-9-18)24-21(25)19-14-12-17(3)13-15-19/h4-16H,1-3H3,(H,23,26)(H,24,25)/b10-7+,20-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.99046	SlogP: 3.84672	Reactive groups: 0

Topological Properties
Globularity: 0.0528638	Sterimol/B1: 2.01648	Sterimol/B2: 3.08155	Sterimol/B3: 4.03766
Sterimol/B4: 11.6552	Sterimol/L: 16.811

Surface and Volume Properties
Accessible surface: 658.465	Positive charged surface: 378.352	Negative charged surface: 280.113	Volume: 363.625
Hydrophobic surface: 560.139	Hydrophilic surface: 98.326

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

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.