MMsINC Database Search


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MMsINC code: MMs01900184

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(CCOc1ccc(cc1)/C(=N/O)/C)c1ccc(cc1)/C(=N/O)/C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.284 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.53496	SlogP: 3.5408	Reactive groups: 0

Topological Properties
Globularity: 0.0330152	Sterimol/B1: 2.46682	Sterimol/B2: 2.87616	Sterimol/B3: 4.93233
Sterimol/B4: 5.03921	Sterimol/L: 20.0615

Surface and Volume Properties
Accessible surface: 620.407	Positive charged surface: 397.85	Negative charged surface: 222.558	Volume: 317
Hydrophobic surface: 460.996	Hydrophilic surface: 159.411

Pharmacophoric Properties
Hydrogen bond donors: 2	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.