MMsINC Database Search


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MMsINC code: MMs01504228

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

o1c(nc(C(OCC(=O)N(Cc2ccccc2)C)=O)c1C)-c1ccccc1

InChI:

InChI=1/C21H20N2O4/c1-15-19(22-20(27-15)17-11-7-4-8-12-17)21(25)26-14-18(24)23(2)13-16-9-5-3-6-10-16/h3-12H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1718 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -5.56759	SlogP: 3.73182	Reactive groups: 0

Topological Properties
Globularity: 0.047857	Sterimol/B1: 1.9927	Sterimol/B2: 3.06605	Sterimol/B3: 4.73594
Sterimol/B4: 9.33203	Sterimol/L: 18.8515

Surface and Volume Properties
Accessible surface: 667.786	Positive charged surface: 409.917	Negative charged surface: 257.869	Volume: 353.125
Hydrophobic surface: 570.7	Hydrophilic surface: 97.086

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.