MMsINC Database Search


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MMsINC code: MMs00722329

Type: Neutral
Formula: C₂₅H₁₈N₂O₄

SMILES:

O(c1ccccc1-c1ccccc1)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1

InChI:

InChI=1/C25H18N2O4/c28-25(22-11-4-6-12-23(22)27(29)30)26-19-14-16-20(17-15-19)31-24-13-7-5-10-21(24)18-8-2-1-3-9-18/h1-17H,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.492 kcal/mol

Physical Properties
Molecular Weight: 410.429 g/mol	logS: -8.35419	SlogP: 6.3064	Reactive groups: 0

Topological Properties
Globularity: 0.0318608	Sterimol/B1: 2.45564	Sterimol/B2: 3.03942	Sterimol/B3: 3.98942
Sterimol/B4: 8.75797	Sterimol/L: 19.9002

Surface and Volume Properties
Accessible surface: 678.425	Positive charged surface: 337.089	Negative charged surface: 335.693	Volume: 384.375
Hydrophobic surface: 580.538	Hydrophilic surface: 97.887

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

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Ions/Tautomers related molecules: no related molecules available.