MMsINC Database Search


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MMsINC code: MMs02496441

Type: Neutral
Formula: C₂₃H₁₆N₂O₃

SMILES:

O=C(\C=C/c1c2c([nH]c1-c1ccccc1)cccc2)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C23H16N2O3/c26-22(19-11-5-7-13-21(19)25(27)28)15-14-18-17-10-4-6-12-20(17)24-23(18)16-8-2-1-3-9-16/h1-15,24H/b15-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.202 kcal/mol

Physical Properties
Molecular Weight: 368.392 g/mol	logS: -7.43882	SlogP: 5.6392	Reactive groups: 1

Topological Properties
Globularity: 0.118809	Sterimol/B1: 3.42516	Sterimol/B2: 3.60815	Sterimol/B3: 4.03512
Sterimol/B4: 9.80985	Sterimol/L: 14.8297

Surface and Volume Properties
Accessible surface: 596.542	Positive charged surface: 297.794	Negative charged surface: 296.227	Volume: 346
Hydrophobic surface: 506.132	Hydrophilic surface: 90.41

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.