MMsINC Database Search


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MMsINC code: MMs00159003

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(C)c1ccc(cc1)CNC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6619 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.11093	SlogP: 2.9136	Reactive groups: 0

Topological Properties
Globularity: 0.0751991	Sterimol/B1: 2.15914	Sterimol/B2: 3.26739	Sterimol/B3: 4.59647
Sterimol/B4: 8.05096	Sterimol/L: 17.2903

Surface and Volume Properties
Accessible surface: 615.087	Positive charged surface: 393.092	Negative charged surface: 221.995	Volume: 334.375
Hydrophobic surface: 480.958	Hydrophilic surface: 134.129

Pharmacophoric Properties
Hydrogen bond donors: 2	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.