MMsINC Database Search


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MMsINC code: MMs00972130

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C)c1ccc(cc1)CNC(=O)c1cc2c(cc1)C(O)N(CCC)C2=O

InChI:

InChI=1/C20H22N2O4/c1-3-10-22-19(24)16-9-6-14(11-17(16)20(22)25)18(23)21-12-13-4-7-15(26-2)8-5-13/h4-9,11,19,24H,3,10,12H2,1-2H3,(H,21,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9436 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -3.719	SlogP: 2.8438	Reactive groups: 0

Topological Properties
Globularity: 0.0320969	Sterimol/B1: 2.822	Sterimol/B2: 3.73679	Sterimol/B3: 4.61243
Sterimol/B4: 5.14591	Sterimol/L: 21.1315

Surface and Volume Properties
Accessible surface: 648.987	Positive charged surface: 431.961	Negative charged surface: 217.025	Volume: 343.25
Hydrophobic surface: 494.161	Hydrophilic surface: 154.826

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.