MMsINC Database Search


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MMsINC code: MMs01515282

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(CCC)c1ccc(cc1OC)\C=N\NC(=O)c1ccc(O)cc1

InChI:

InChI=1/C18H20N2O4/c1-3-10-24-16-9-4-13(11-17(16)23-2)12-19-20-18(22)14-5-7-15(21)8-6-14/h4-9,11-12,21H,3,10H2,1-2H3,(H,20,22)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.57 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.80594	SlogP: 2.9535	Reactive groups: 0

Topological Properties
Globularity: 0.00567082	Sterimol/B1: 2.00109	Sterimol/B2: 2.37326	Sterimol/B3: 2.3965
Sterimol/B4: 8.86716	Sterimol/L: 20.9908

Surface and Volume Properties
Accessible surface: 636.561	Positive charged surface: 430.266	Negative charged surface: 206.295	Volume: 321
Hydrophobic surface: 471.576	Hydrophilic surface: 164.985

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.