MMsINC Database Search


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MMsINC code: MMs00755393

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(NCCO)ccc2NCCO

InChI:

InChI=1/C18H18N2O4/c21-9-7-19-13-5-6-14(20-8-10-22)16-15(13)17(23)11-3-1-2-4-12(11)18(16)24/h1-6,19-22H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.713 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -3.07284	SlogP: 1.2704	Reactive groups: 0

Topological Properties
Globularity: 0.0222191	Sterimol/B1: 2.43067	Sterimol/B2: 2.68375	Sterimol/B3: 2.83009
Sterimol/B4: 9.82544	Sterimol/L: 15.362

Surface and Volume Properties
Accessible surface: 565.721	Positive charged surface: 400.272	Negative charged surface: 165.449	Volume: 299.875
Hydrophobic surface: 394.329	Hydrophilic surface: 171.392

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.