MMsINC Database Search


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MMsINC code: MMs03132223

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(CCOc1ccc(cc1)\C=N\NC(=O)C)c1cc(OC)ccc1

InChI:

InChI=1/C18H20N2O4/c1-14(21)20-19-13-15-6-8-16(9-7-15)23-10-11-24-18-5-3-4-17(12-18)22-2/h3-9,12-13H,10-11H2,1-2H3,(H,20,21)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.144 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.72309	SlogP: 2.623	Reactive groups: 0

Topological Properties
Globularity: 0.0261858	Sterimol/B1: 2.30064	Sterimol/B2: 3.88877	Sterimol/B3: 4.12974
Sterimol/B4: 4.61187	Sterimol/L: 22.0876

Surface and Volume Properties
Accessible surface: 640.604	Positive charged surface: 429.787	Negative charged surface: 210.817	Volume: 320.5
Hydrophobic surface: 531.806	Hydrophilic surface: 108.798

Pharmacophoric Properties
Hydrogen bond donors: 1	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.