MMsINC Database Search


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MMsINC code: MMs02137083

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O1c2c(OCCC1)cccc2C(=O)Nc1cc(-n2cccc2)ccc1

InChI:

InChI=1/C20H18N2O3/c23-20(17-8-4-9-18-19(17)25-13-5-12-24-18)21-15-6-3-7-16(14-15)22-10-1-2-11-22/h1-4,6-11,14H,5,12-13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.723 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -3.96733	SlogP: 3.8909	Reactive groups: 0

Topological Properties
Globularity: 0.015951	Sterimol/B1: 2.46861	Sterimol/B2: 3.31873	Sterimol/B3: 3.99625
Sterimol/B4: 6.40897	Sterimol/L: 18.5613

Surface and Volume Properties
Accessible surface: 581.428	Positive charged surface: 342.215	Negative charged surface: 239.213	Volume: 317.875
Hydrophobic surface: 496.012	Hydrophilic surface: 85.416

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.