MMsINC Database Search


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MMsINC code: MMs02212412

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(C(=O)c1[nH]c(C)c(/C(=N\OC(=O)c2ccccc2)/C)c1C)CC

InChI:

InChI=1/C18H20N2O4/c1-5-23-18(22)16-11(2)15(12(3)19-16)13(4)20-24-17(21)14-9-7-6-8-10-14/h6-10,19H,5H2,1-4H3/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.539 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.76732	SlogP: 3.38924	Reactive groups: 0

Topological Properties
Globularity: 0.0662795	Sterimol/B1: 3.23021	Sterimol/B2: 3.72716	Sterimol/B3: 4.99576
Sterimol/B4: 5.44955	Sterimol/L: 20.3444

Surface and Volume Properties
Accessible surface: 628.246	Positive charged surface: 382.901	Negative charged surface: 245.345	Volume: 318.375
Hydrophobic surface: 490.912	Hydrophilic surface: 137.334

Pharmacophoric Properties
Hydrogen bond donors: 1	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.