MMsINC Database Search


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MMsINC code: MMs01892093

Type: Neutral
Formula: C₁₈H₂₂N₂O₄

SMILES:

O(C)c1cc(ccc1OC)C\C(=N\N)\c1cc(OC)c(OC)cc1

InChI:

InChI=1/C18H22N2O4/c1-21-15-7-5-12(10-17(15)23-3)9-14(20-19)13-6-8-16(22-2)18(11-13)24-4/h5-8,10-11H,9,19H2,1-4H3/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.464 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -3.90137	SlogP: 2.62647	Reactive groups: 0

Topological Properties
Globularity: 0.114497	Sterimol/B1: 2.02423	Sterimol/B2: 2.72926	Sterimol/B3: 5.40552
Sterimol/B4: 9.01448	Sterimol/L: 15.31

Surface and Volume Properties
Accessible surface: 591.75	Positive charged surface: 475.465	Negative charged surface: 116.285	Volume: 324.875
Hydrophobic surface: 492.652	Hydrophilic surface: 99.098

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.