MMsINC Database Search


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MMsINC code: MMs00848455

Type: Neutral
Formula: C₂₁H₁₆N₂O₃

SMILES:

O(Cc1ccccc1)c1ccc(-n2c3c(nc2)cc(cc3)C(O)=O)cc1

InChI:

InChI=1/C21H16N2O3/c24-21(25)16-6-11-20-19(12-16)22-14-23(20)17-7-9-18(10-8-17)26-13-15-4-2-1-3-5-15/h1-12,14H,13H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8577 kcal/mol

Physical Properties
Molecular Weight: 344.37 g/mol	logS: -5.31013	SlogP: 4.5691	Reactive groups: 0

Topological Properties
Globularity: 0.0269608	Sterimol/B1: 3.11126	Sterimol/B2: 3.37057	Sterimol/B3: 3.9886
Sterimol/B4: 5.88167	Sterimol/L: 20.2066

Surface and Volume Properties
Accessible surface: 615.122	Positive charged surface: 341.196	Negative charged surface: 273.926	Volume: 325.375
Hydrophobic surface: 481.652	Hydrophilic surface: 133.47

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00848456
CHEMDIV-ZINC00266901