MMsINC Database Search


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MMsINC code: MMs00729298

Type: Neutral
Formula: C₂₃H₂₀N₂O₄

SMILES:

o1cccc1C(=O)N1CCN(CC1)C(=O)C1c2c(Oc3c1cccc3)cccc2

InChI:

InChI=1/C23H20N2O4/c26-22(20-10-5-15-28-20)24-11-13-25(14-12-24)23(27)21-16-6-1-3-8-18(16)29-19-9-4-2-7-17(19)21/h1-10,15,21H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.338 kcal/mol

Physical Properties
Molecular Weight: 388.423 g/mol	logS: -5.41279	SlogP: 3.5018	Reactive groups: 0

Topological Properties
Globularity: 0.0803947	Sterimol/B1: 2.39362	Sterimol/B2: 3.18861	Sterimol/B3: 4.54314
Sterimol/B4: 9.6058	Sterimol/L: 17.0781

Surface and Volume Properties
Accessible surface: 620.387	Positive charged surface: 354.688	Negative charged surface: 265.699	Volume: 362.125
Hydrophobic surface: 564.066	Hydrophilic surface: 56.321

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.