MMsINC Database Search


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

MMsINC code: MMs01912110

Type: Neutral
Formula: C₂₄H₁₈N₂O₄

SMILES:

O=C1N(C(=O)CC12CC2(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C24H18N2O4/c27-21-15-23(22(28)25(21)19-11-13-20(14-12-19)26(29)30)16-24(23,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14H,15-16H2/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.359 kcal/mol

Physical Properties
Molecular Weight: 398.418 g/mol	logS: -6.01732	SlogP: 4.2345	Reactive groups: 0

Topological Properties
Globularity: 0.15278	Sterimol/B1: 2.80825	Sterimol/B2: 3.00886	Sterimol/B3: 5.38221
Sterimol/B4: 8.79748	Sterimol/L: 17.4086

Surface and Volume Properties
Accessible surface: 632.054	Positive charged surface: 298.499	Negative charged surface: 333.555	Volume: 369
Hydrophobic surface: 482.853	Hydrophilic surface: 149.201

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.