MMsINC Database Search


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MMsINC code: MMs00218200

Type: Neutral
Formula: C₂₄H₁₈N₂O₅

SMILES:

o1cccc1C(=O)n1cc(c2cc(OC)ccc12)CCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C24H18N2O5/c1-30-16-8-9-20-19(13-16)15(14-26(20)24(29)21-7-4-12-31-21)10-11-25-22(27)17-5-2-3-6-18(17)23(25)28/h2-9,12-14H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2888 kcal/mol

Physical Properties
Molecular Weight: 414.417 g/mol	logS: -5.90517	SlogP: 3.77007	Reactive groups: 0

Topological Properties
Globularity: 0.0133593	Sterimol/B1: 2.5202	Sterimol/B2: 2.7779	Sterimol/B3: 2.79301
Sterimol/B4: 13.2206	Sterimol/L: 17.1346

Surface and Volume Properties
Accessible surface: 685.712	Positive charged surface: 383.36	Negative charged surface: 297.21	Volume: 376.375
Hydrophobic surface: 556.728	Hydrophilic surface: 128.984

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.