MMsINC Database Search


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MMsINC code: MMs00672628

Type: Neutral
Formula: C₂₃H₁₆N₂O₄

SMILES:

O(c1c2c(ccc1)cccc2)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2)cc1

InChI:

InChI=1/C23H16N2O4/c26-23(17-7-3-8-19(15-17)25(27)28)24-18-11-13-20(14-12-18)29-22-10-4-6-16-5-1-2-9-21(16)22/h1-15H,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.122 kcal/mol

Physical Properties
Molecular Weight: 384.391 g/mol	logS: -7.80569	SlogP: 5.7926	Reactive groups: 0

Topological Properties
Globularity: 0.0495523	Sterimol/B1: 3.2032	Sterimol/B2: 3.84939	Sterimol/B3: 4.29296
Sterimol/B4: 4.48265	Sterimol/L: 21.0424

Surface and Volume Properties
Accessible surface: 636.643	Positive charged surface: 299.533	Negative charged surface: 326.212	Volume: 351.875
Hydrophobic surface: 518.581	Hydrophilic surface: 118.062

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.