MMsINC Database Search


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MMsINC code: MMs01375909

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(C(=O)c1ccc(NC(=O)c2cc(NC(=O)C)ccc2)cc1)CCC

InChI:

InChI=1/C19H20N2O4/c1-3-11-25-19(24)14-7-9-16(10-8-14)21-18(23)15-5-4-6-17(12-15)20-13(2)22/h4-10,12H,3,11H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.094 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -4.47503	SlogP: 3.4641	Reactive groups: 0

Topological Properties
Globularity: 0.0167564	Sterimol/B1: 2.70611	Sterimol/B2: 3.71097	Sterimol/B3: 4.2635
Sterimol/B4: 5.67375	Sterimol/L: 21.6167

Surface and Volume Properties
Accessible surface: 638.44	Positive charged surface: 391.486	Negative charged surface: 246.954	Volume: 329.875
Hydrophobic surface: 488.633	Hydrophilic surface: 149.807

Pharmacophoric Properties
Hydrogen bond donors: 2	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.