MMsINC Database Search


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MMsINC code: MMs01884070

Type: Neutral
Formula: C₂₅H₂₂N₂O₄

SMILES:

O(C)c1ccccc1N(C(=O)c1cc(OC)ccc1)CC1=Cc2c(NC1=O)cccc2

InChI:

InChI=1/C25H22N2O4/c1-30-20-10-7-9-18(15-20)25(29)27(22-12-5-6-13-23(22)31-2)16-19-14-17-8-3-4-11-21(17)26-24(19)28/h3-15H,16H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.191 kcal/mol

Physical Properties
Molecular Weight: 414.461 g/mol	logS: -5.98388	SlogP: 4.3863	Reactive groups: 0

Topological Properties
Globularity: 0.154462	Sterimol/B1: 3.06701	Sterimol/B2: 3.43554	Sterimol/B3: 5.50931
Sterimol/B4: 7.5391	Sterimol/L: 17.7344

Surface and Volume Properties
Accessible surface: 629.07	Positive charged surface: 416.659	Negative charged surface: 212.411	Volume: 394.5
Hydrophobic surface: 539.907	Hydrophilic surface: 89.163

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.