MMsINC Database Search


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MMsINC code: MMs00859916

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(CC)c1cc2c(ncc(C(OCC)=O)c2Nc2ccc(O)cc2)cc1

InChI:

InChI=1/C20H20N2O4/c1-3-25-15-9-10-18-16(11-15)19(17(12-21-18)20(24)26-4-2)22-13-5-7-14(23)8-6-13/h5-12,23H,3-4H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.519 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.31832	SlogP: 4.2594	Reactive groups: 0

Topological Properties
Globularity: 0.0742979	Sterimol/B1: 3.22479	Sterimol/B2: 4.67647	Sterimol/B3: 5.15642
Sterimol/B4: 7.31714	Sterimol/L: 18.0688

Surface and Volume Properties
Accessible surface: 629.211	Positive charged surface: 434.665	Negative charged surface: 191.753	Volume: 336.375
Hydrophobic surface: 466.741	Hydrophilic surface: 162.47

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.