MMsINC Database Search


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MMsINC code: MMs00666061

Type: Neutral
Formula: C₂₂H₁₈N₂O₄

SMILES:

O(C)c1ccccc1CON1c2c([N+]([O-])=C(c3ccccc3)C1=O)cccc2

InChI:

InChI=1/C22H18N2O4/c1-27-20-14-8-5-11-17(20)15-28-24-19-13-7-6-12-18(19)23(26)21(22(24)25)16-9-3-2-4-10-16/h2-14H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.468 kcal/mol

Physical Properties
Molecular Weight: 374.396 g/mol	logS: -6.25949	SlogP: 4.0711	Reactive groups: 0

Topological Properties
Globularity: 0.102912	Sterimol/B1: 2.5237	Sterimol/B2: 4.42495	Sterimol/B3: 7.38725
Sterimol/B4: 8.3566	Sterimol/L: 16.6829

Surface and Volume Properties
Accessible surface: 631.384	Positive charged surface: 355.825	Negative charged surface: 275.559	Volume: 352
Hydrophobic surface: 575.463	Hydrophilic surface: 55.921

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.