MMsINC Database Search


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MMsINC code: MMs00262762

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

OC=1c2c(N(CCCC)C(=O)C=1C(=O)Nc1ccc(O)cc1)cccc2

InChI:

InChI=1/C20H20N2O4/c1-2-3-12-22-16-7-5-4-6-15(16)18(24)17(20(22)26)19(25)21-13-8-10-14(23)11-9-13/h4-11,23-24H,2-3,12H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6641 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.47155	SlogP: 3.4467	Reactive groups: 0

Topological Properties
Globularity: 0.0261529	Sterimol/B1: 2.11843	Sterimol/B2: 2.14342	Sterimol/B3: 4.12467
Sterimol/B4: 9.54852	Sterimol/L: 17.5808

Surface and Volume Properties
Accessible surface: 609.569	Positive charged surface: 376.606	Negative charged surface: 232.963	Volume: 330.125
Hydrophobic surface: 446.019	Hydrophilic surface: 163.55

Pharmacophoric Properties
Hydrogen bond donors: 3	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.