MMsINC Database Search


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

MMsINC code: MMs00660867

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)C(C)c2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C22H20N2O4/c1-16(18-7-11-20(12-8-18)24(26)27)22(25)23-19-9-13-21(14-10-19)28-15-17-5-3-2-4-6-17/h2-14,16H,15H2,1H3,(H,23,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.217 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -6.22662	SlogP: 5.1824	Reactive groups: 0

Topological Properties
Globularity: 0.0433703	Sterimol/B1: 2.54627	Sterimol/B2: 2.84217	Sterimol/B3: 4.39608
Sterimol/B4: 8.20886	Sterimol/L: 20.5786

Surface and Volume Properties
Accessible surface: 668.595	Positive charged surface: 350.742	Negative charged surface: 317.852	Volume: 357.375
Hydrophobic surface: 529.209	Hydrophilic surface: 139.386

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.