MMsINC Database Search


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MMsINC code: MMs02015687

Type: Neutral
Formula: C₂₂H₁₆N₂O₄

SMILES:

O1c2c(OCC1C(=O)Nc1ccccc1-c1oc3c(n1)cccc3)cccc2

InChI:

InChI=1/C22H16N2O4/c25-21(20-13-26-18-11-5-6-12-19(18)27-20)23-15-8-2-1-7-14(15)22-24-16-9-3-4-10-17(16)28-22/h1-12,20H,13H2,(H,23,25)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.825 kcal/mol

Physical Properties
Molecular Weight: 372.38 g/mol	logS: -6.94658	SlogP: 4.2733	Reactive groups: 0

Topological Properties
Globularity: 0.0454556	Sterimol/B1: 2.9274	Sterimol/B2: 3.50375	Sterimol/B3: 3.62016
Sterimol/B4: 10.7584	Sterimol/L: 16.5877

Surface and Volume Properties
Accessible surface: 624.069	Positive charged surface: 361.276	Negative charged surface: 262.794	Volume: 339
Hydrophobic surface: 545.268	Hydrophilic surface: 78.801

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.