MMsINC Database Search


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

MMsINC code: MMs00194935

Type: Neutral
Formula: C₂₄H₁₈N₂O₄

SMILES:

Oc1ccc2c(cccc2)c1C(NC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C24H18N2O4/c27-21-15-12-16-6-4-5-9-20(16)22(21)23(17-10-13-19(14-11-17)26(29)30)25-24(28)18-7-2-1-3-8-18/h1-15,23,27H,(H,25,28)/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.637 kcal/mol

Physical Properties
Molecular Weight: 398.418 g/mol	logS: -7.37297	SlogP: 5.0685	Reactive groups: 0

Topological Properties
Globularity: 0.210252	Sterimol/B1: 4.11413	Sterimol/B2: 5.31101	Sterimol/B3: 5.95979
Sterimol/B4: 7.95475	Sterimol/L: 14.4579

Surface and Volume Properties
Accessible surface: 632.767	Positive charged surface: 289.287	Negative charged surface: 336.015	Volume: 369.5
Hydrophobic surface: 501.852	Hydrophilic surface: 130.915

Pharmacophoric Properties
Hydrogen bond donors: 2	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.