MMsINC Database Search


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

MMsINC code: MMs01466706

Type: Neutral
Formula: C₂₂H₁₈N₂O₄

SMILES:

O(C(=O)c1c2CCCc2nc2c1cccc2)CC(=O)NC(=O)c1ccccc1

InChI:

InChI=1/C22H18N2O4/c25-19(24-21(26)14-7-2-1-3-8-14)13-28-22(27)20-15-9-4-5-11-17(15)23-18-12-6-10-16(18)20/h1-5,7-9,11H,6,10,12-13H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.209 kcal/mol

Physical Properties
Molecular Weight: 374.396 g/mol	logS: -5.25652	SlogP: 2.83684	Reactive groups: 0

Topological Properties
Globularity: 0.0489109	Sterimol/B1: 3.82379	Sterimol/B2: 4.20666	Sterimol/B3: 5.83773
Sterimol/B4: 6.11502	Sterimol/L: 18.8404

Surface and Volume Properties
Accessible surface: 659.094	Positive charged surface: 368.784	Negative charged surface: 284.043	Volume: 348
Hydrophobic surface: 531.239	Hydrophilic surface: 127.855

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.