MMsINC Database Search


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MMsINC code: MMs01515992

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O(C)c1ccc2c(cccc2)c1\C=N\NC(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C21H20N2O4/c1-25-18-10-8-14-6-4-5-7-16(14)17(18)13-22-23-21(24)15-9-11-19(26-2)20(12-15)27-3/h4-13H,1-3H3,(H,23,24)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.49 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -5.56717	SlogP: 3.6295	Reactive groups: 0

Topological Properties
Globularity: 0.00426667	Sterimol/B1: 2.37328	Sterimol/B2: 2.38155	Sterimol/B3: 2.87975
Sterimol/B4: 8.48468	Sterimol/L: 18.7105

Surface and Volume Properties
Accessible surface: 649.664	Positive charged surface: 454.379	Negative charged surface: 183.345	Volume: 351.125
Hydrophobic surface: 563.174	Hydrophilic surface: 86.49

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.