MMsINC Database Search


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MMsINC code: MMs01685164

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(CC)c1ccccc1CN1C(=O)C(NC1=O)(C)c1cc(OC)ccc1

InChI:

InChI=1/C20H22N2O4/c1-4-26-17-11-6-5-8-14(17)13-22-18(23)20(2,21-19(22)24)15-9-7-10-16(12-15)25-3/h5-12H,4,13H2,1-3H3,(H,21,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4659 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.32547	SlogP: 3.639	Reactive groups: 0

Topological Properties
Globularity: 0.072818	Sterimol/B1: 2.22874	Sterimol/B2: 3.35753	Sterimol/B3: 4.72393
Sterimol/B4: 8.86349	Sterimol/L: 16.557

Surface and Volume Properties
Accessible surface: 600.294	Positive charged surface: 410.257	Negative charged surface: 190.038	Volume: 342.5
Hydrophobic surface: 489.509	Hydrophilic surface: 110.785

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.