MMsINC Database Search


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MMsINC code: MMs01317798

Type: Neutral
Formula: C₂₀H₁₆N₂O₄

SMILES:

O1CCC(OC(=O)c2cn(nc2-c2ccccc2)-c2ccccc2)C1=O

InChI:

InChI=1/C20H16N2O4/c23-19(26-17-11-12-25-20(17)24)16-13-22(15-9-5-2-6-10-15)21-18(16)14-7-3-1-4-8-14/h1-10,13,17H,11-12H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.774 kcal/mol

Physical Properties
Molecular Weight: 348.358 g/mol	logS: -5.07448	SlogP: 3.0116	Reactive groups: 0

Topological Properties
Globularity: 0.0404599	Sterimol/B1: 2.47714	Sterimol/B2: 3.35311	Sterimol/B3: 3.63668
Sterimol/B4: 11.2511	Sterimol/L: 15.4391

Surface and Volume Properties
Accessible surface: 608.5	Positive charged surface: 331.44	Negative charged surface: 277.06	Volume: 324.125
Hydrophobic surface: 496.169	Hydrophilic surface: 112.331

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