MMsINC Database Search


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MMsINC code: MMs00195441

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O(C)c1ccccc1C(O)(C(=O)Nc1ncccc1)c1ccccc1OC

InChI:

InChI=1/C21H20N2O4/c1-26-17-11-5-3-9-15(17)21(25,16-10-4-6-12-18(16)27-2)20(24)23-19-13-7-8-14-22-19/h3-14,25H,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.69 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -4.07411	SlogP: 3.2849	Reactive groups: 0

Topological Properties
Globularity: 0.277667	Sterimol/B1: 2.96554	Sterimol/B2: 3.70635	Sterimol/B3: 6.4888
Sterimol/B4: 7.53404	Sterimol/L: 14.6498

Surface and Volume Properties
Accessible surface: 599.796	Positive charged surface: 419.934	Negative charged surface: 179.862	Volume: 345.625
Hydrophobic surface: 541.093	Hydrophilic surface: 58.703

Pharmacophoric Properties
Hydrogen bond donors: 2	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.