MMsINC Database Search


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MMsINC code: MMs00272152

Type: Neutral
Formula: C₂₀H₁₂N₂O₂

SMILES:

O1c2c(C=C(c3[nH]c4c(n3)cccc4)C1=O)c1c(cc2)cccc1

InChI:

InChI=1/C20H12N2O2/c23-20-15(19-21-16-7-3-4-8-17(16)22-19)11-14-13-6-2-1-5-12(13)9-10-18(14)24-20/h1-11H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2132 kcal/mol

Physical Properties
Molecular Weight: 312.328 g/mol	logS: -6.67789	SlogP: 4.1757	Reactive groups: 0

Topological Properties
Globularity: 0.00222819	Sterimol/B1: 2.29907	Sterimol/B2: 2.48323	Sterimol/B3: 3.09982
Sterimol/B4: 6.97112	Sterimol/L: 16.8352

Surface and Volume Properties
Accessible surface: 534.859	Positive charged surface: 268.988	Negative charged surface: 254.8	Volume: 289.625
Hydrophobic surface: 448.536	Hydrophilic surface: 86.323

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.