MMsINC Database Search


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MMsINC code: MMs01369102

Type: Neutral
Formula: C₂₄H₂₀N₂O₅

SMILES:

o1cccc1-c1nc2c(cccc2)c(c1)C(OCC(=O)Nc1cc(ccc1OC)C)=O

InChI:

InChI=1/C24H20N2O5/c1-15-9-10-21(29-2)19(12-15)26-23(27)14-31-24(28)17-13-20(22-8-5-11-30-22)25-18-7-4-3-6-16(17)18/h3-13H,14H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.876 kcal/mol

Physical Properties
Molecular Weight: 416.433 g/mol	logS: -6.83851	SlogP: 4.60732	Reactive groups: 0

Topological Properties
Globularity: 0.0226081	Sterimol/B1: 2.23305	Sterimol/B2: 3.83783	Sterimol/B3: 4.8186
Sterimol/B4: 9.33713	Sterimol/L: 18.2493

Surface and Volume Properties
Accessible surface: 724.016	Positive charged surface: 441.408	Negative charged surface: 277.081	Volume: 390.125
Hydrophobic surface: 619.427	Hydrophilic surface: 104.589

Pharmacophoric Properties
Hydrogen bond donors: 1	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.