MMsINC Database Search


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MMsINC code: MMs00927192

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O1c2cc(ccc2OC1)CNC(=O)c1c2c(CN(CCC)C2=O)ccc1

InChI:

InChI=1/C20H20N2O4/c1-2-8-22-11-14-4-3-5-15(18(14)20(22)24)19(23)21-10-13-6-7-16-17(9-13)26-12-25-16/h3-7,9H,2,8,10-12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2506 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -3.94553	SlogP: 3.2439	Reactive groups: 0

Topological Properties
Globularity: 0.0438532	Sterimol/B1: 2.28806	Sterimol/B2: 3.13914	Sterimol/B3: 4.58018
Sterimol/B4: 7.97402	Sterimol/L: 19.5042

Surface and Volume Properties
Accessible surface: 621.799	Positive charged surface: 427.59	Negative charged surface: 194.209	Volume: 331.125
Hydrophobic surface: 473.168	Hydrophilic surface: 148.631

Pharmacophoric Properties
Hydrogen bond donors: 1	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.