MMsINC Database Search


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

MMsINC code: MMs02281897

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

OC(CC(=O)NNC(=O)c1ccccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H20N2O3/c25-20(23-24-21(26)17-10-4-1-5-11-17)16-22(27,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,27H,16H2,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.985 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -5.03068	SlogP: 3.0853	Reactive groups: 0

Topological Properties
Globularity: 0.0722261	Sterimol/B1: 3.4224	Sterimol/B2: 4.5457	Sterimol/B3: 4.8659
Sterimol/B4: 5.73938	Sterimol/L: 18.5563

Surface and Volume Properties
Accessible surface: 628.039	Positive charged surface: 342.602	Negative charged surface: 285.437	Volume: 348.125
Hydrophobic surface: 520.255	Hydrophilic surface: 107.784

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.