MMsINC Database Search


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MMsINC code: MMs03689385

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O1c2c(ccc(O)c2)C(C(C(OCC)=O)=C1N)c1ccc(N(C)C)cc1

InChI:

InChI=1/C20H22N2O4/c1-4-25-20(24)18-17(12-5-7-13(8-6-12)22(2)3)15-10-9-14(23)11-16(15)26-19(18)21/h5-11,17,23H,4,21H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6605 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.21092	SlogP: 2.7159	Reactive groups: 0

Topological Properties
Globularity: 0.18575	Sterimol/B1: 2.33626	Sterimol/B2: 3.63215	Sterimol/B3: 4.35437
Sterimol/B4: 9.77671	Sterimol/L: 14.5067

Surface and Volume Properties
Accessible surface: 616.074	Positive charged surface: 441.774	Negative charged surface: 174.301	Volume: 339.875
Hydrophobic surface: 460.837	Hydrophilic surface: 155.237

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.