MMsINC Database Search


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MMsINC code: MMs00424405

Type: Neutral
Formula: C₂₄H₂₂N₂O₅

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3c(OC)cccc3OC)cc(C)c1O)cc(cc2)C

InChI:

InChI=1/C24H22N2O5/c1-13-8-9-18-17(10-13)26-24(31-18)16-12-15(11-14(2)22(16)27)25-23(28)21-19(29-3)6-5-7-20(21)30-4/h5-12,27H,1-4H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.484 kcal/mol

Physical Properties
Molecular Weight: 418.449 g/mol	logS: -7.04374	SlogP: 5.08674	Reactive groups: 0

Topological Properties
Globularity: 0.0861965	Sterimol/B1: 2.30027	Sterimol/B2: 3.88552	Sterimol/B3: 5.46889
Sterimol/B4: 10.5763	Sterimol/L: 17.8045

Surface and Volume Properties
Accessible surface: 727.604	Positive charged surface: 497.46	Negative charged surface: 230.143	Volume: 394.75
Hydrophobic surface: 614.969	Hydrophilic surface: 112.635

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.