MMsINC Database Search


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

MMsINC code: MMs03641697

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O(CC(=O)c1cc(n(c1C)-c1cc(C)c(cc1)C)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C22H22N2O4/c1-14-5-6-19(11-15(14)2)23-16(3)12-21(17(23)4)22(25)13-28-20-9-7-18(8-10-20)24(26)27/h5-12H,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.324 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -6.06045	SlogP: 4.88088	Reactive groups: 0

Topological Properties
Globularity: 0.0296988	Sterimol/B1: 3.16757	Sterimol/B2: 3.8253	Sterimol/B3: 4.36906
Sterimol/B4: 5.23669	Sterimol/L: 21.3721

Surface and Volume Properties
Accessible surface: 657.109	Positive charged surface: 346.516	Negative charged surface: 310.593	Volume: 365.75
Hydrophobic surface: 531.527	Hydrophilic surface: 125.582

Pharmacophoric Properties
Hydrogen bond donors: 0	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.