MMsINC Database Search


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MMsINC code: MMs01024943

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C)c1ccc(cc1)CNCc1c2c(n(C)c1C(O)=O)cc(OC)cc2

InChI:

InChI=1/C20H22N2O4/c1-22-18-10-15(26-3)8-9-16(18)17(19(22)20(23)24)12-21-11-13-4-6-14(25-2)7-5-13/h4-10,21H,11-12H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5565 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -3.30027	SlogP: 4.0755	Reactive groups: 0

Topological Properties
Globularity: 0.0891729	Sterimol/B1: 2.27243	Sterimol/B2: 4.0577	Sterimol/B3: 5.52407
Sterimol/B4: 8.68085	Sterimol/L: 16.7323

Surface and Volume Properties
Accessible surface: 632.611	Positive charged surface: 463.377	Negative charged surface: 164.484	Volume: 344.5
Hydrophobic surface: 508.942	Hydrophilic surface: 123.669

Pharmacophoric Properties
Hydrogen bond donors: 3	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.