MMsINC Database Search


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MMsINC code: MMs01982027

Type: Neutral
Formula: C₂₄H₂₂N₂O₄

SMILES:

O(C)c1cc(Nc2c3c(ncc2C(OCC)=O)c2c(cc3)cccc2)ccc1OC

InChI:

InChI=1/C24H22N2O4/c1-4-30-24(27)19-14-25-22-17-8-6-5-7-15(17)9-11-18(22)23(19)26-16-10-12-20(28-2)21(13-16)29-3/h5-14H,4H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.098 kcal/mol

Physical Properties
Molecular Weight: 402.45 g/mol	logS: -6.28132	SlogP: 5.3255	Reactive groups: 0

Topological Properties
Globularity: 0.19183	Sterimol/B1: 2.01707	Sterimol/B2: 4.63521	Sterimol/B3: 4.88331
Sterimol/B4: 11.0986	Sterimol/L: 15.7508

Surface and Volume Properties
Accessible surface: 688.904	Positive charged surface: 493.521	Negative charged surface: 181.492	Volume: 387.25
Hydrophobic surface: 597.874	Hydrophilic surface: 91.03

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.