MMsINC Database Search


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MMsINC code: MMs01231678

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)NNC(=O)c1ccccc1

InChI:

InChI=1/C18H20N2O4/c1-3-23-15-11-10-14(12-16(15)24-4-2)18(22)20-19-17(21)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7593 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -4.33858	SlogP: 2.5588	Reactive groups: 0

Topological Properties
Globularity: 0.00593895	Sterimol/B1: 2.37654	Sterimol/B2: 2.38021	Sterimol/B3: 2.55932
Sterimol/B4: 9.13911	Sterimol/L: 18.9721

Surface and Volume Properties
Accessible surface: 626.497	Positive charged surface: 380.534	Negative charged surface: 245.963	Volume: 317.375
Hydrophobic surface: 471.672	Hydrophilic surface: 154.825

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.