MMsINC Database Search


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MMsINC code: MMs00395858

Type: Neutral
Formula: C₂₃H₂₀N₂O₄

SMILES:

o1c2cc(C)c(cc2nc1-c1cc(NC(=O)c2ccccc2OC)ccc1O)C

InChI:

InChI=1/C23H20N2O4/c1-13-10-18-21(11-14(13)2)29-23(25-18)17-12-15(8-9-19(17)26)24-22(27)16-6-4-5-7-20(16)28-3/h4-12,26H,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.979 kcal/mol

Physical Properties
Molecular Weight: 388.423 g/mol	logS: -7.30681	SlogP: 5.07814	Reactive groups: 0

Topological Properties
Globularity: 0.0233887	Sterimol/B1: 2.59315	Sterimol/B2: 2.64909	Sterimol/B3: 3.98672
Sterimol/B4: 9.84179	Sterimol/L: 18.7596

Surface and Volume Properties
Accessible surface: 674.477	Positive charged surface: 432.79	Negative charged surface: 241.687	Volume: 365.25
Hydrophobic surface: 562.707	Hydrophilic surface: 111.77

Pharmacophoric Properties
Hydrogen bond donors: 2	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.