MMsINC Database Search


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MMsINC code: MMs03725378

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

Oc1ccc(cc1/C(=N\O)/CC\C(=N/O)\c1cc(O)ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.066 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.40726	SlogP: 3.55164	Reactive groups: 0

Topological Properties
Globularity: 0.119675	Sterimol/B1: 1.99656	Sterimol/B2: 3.53981	Sterimol/B3: 5.08161
Sterimol/B4: 8.98166	Sterimol/L: 14.8736

Surface and Volume Properties
Accessible surface: 591.584	Positive charged surface: 376.967	Negative charged surface: 214.617	Volume: 314.875
Hydrophobic surface: 380.443	Hydrophilic surface: 211.141

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.