MMsINC Database Search


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MMsINC code: MMs02698883

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)NNC(=O)c1ccccc1C

InChI:

InChI=1/C19H22N2O4/c1-4-24-16-11-10-14(12-17(16)25-5-2)18(22)20-21-19(23)15-9-7-6-8-13(15)3/h6-12H,4-5H2,1-3H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.164 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -4.8125	SlogP: 2.86722	Reactive groups: 0

Topological Properties
Globularity: 0.00709759	Sterimol/B1: 2.38959	Sterimol/B2: 2.50547	Sterimol/B3: 2.56854
Sterimol/B4: 9.23341	Sterimol/L: 18.7316

Surface and Volume Properties
Accessible surface: 647.349	Positive charged surface: 409.486	Negative charged surface: 237.863	Volume: 331.75
Hydrophobic surface: 502.969	Hydrophilic surface: 144.38

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.