MMsINC Database Search


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MMsINC code: MMs00636840

Type: Neutral
Formula: C₂₈H₁₈N₂O₄

SMILES:

O=C1N(c2ccccc2C)C(=O)c2c3c1ccc1c3c(cc2)C(=O)N(c2ccccc2C)C1=O

InChI:

InChI=1/C28H18N2O4/c1-15-7-3-5-9-21(15)29-25(31)17-11-13-19-24-20(14-12-18(23(17)24)26(29)32)28(34)30(27(19)33)22-10-6-4-8-16(22)2/h3-14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.277 kcal/mol

Physical Properties
Molecular Weight: 446.462 g/mol	logS: -8.33112	SlogP: 5.05784	Reactive groups: 0

Topological Properties
Globularity: 0.0764904	Sterimol/B1: 2.2313	Sterimol/B2: 4.78685	Sterimol/B3: 4.89201
Sterimol/B4: 6.12972	Sterimol/L: 20.5169

Surface and Volume Properties
Accessible surface: 667.816	Positive charged surface: 339.445	Negative charged surface: 318.422	Volume: 409.25
Hydrophobic surface: 569.952	Hydrophilic surface: 97.864

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.