MMsINC Database Search


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MMsINC code: MMs00715556

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(C)c1cc(ccc1)C(=O)NCCCNC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C19H22N2O4/c1-24-16-8-3-6-14(12-16)18(22)20-10-5-11-21-19(23)15-7-4-9-17(13-15)25-2/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.532 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -3.77401	SlogP: 2.2537	Reactive groups: 0

Topological Properties
Globularity: 0.00451289	Sterimol/B1: 2.37591	Sterimol/B2: 2.37602	Sterimol/B3: 4.19131
Sterimol/B4: 4.36376	Sterimol/L: 24.0706

Surface and Volume Properties
Accessible surface: 655.246	Positive charged surface: 452.34	Negative charged surface: 202.906	Volume: 338.875
Hydrophobic surface: 547.509	Hydrophilic surface: 107.737

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.