MMsINC Database Search


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MMsINC code: MMs01814127

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O(C)c1ccc(cc1)C(=O)N\C(=C\c1c2c(n(c1)C)cccc2)\C(OCC)=O

InChI:

InChI=1/C22H22N2O4/c1-4-28-22(26)19(23-21(25)15-9-11-17(27-3)12-10-15)13-16-14-24(2)20-8-6-5-7-18(16)20/h5-14H,4H2,1-3H3,(H,23,25)/b19-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.381 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -4.83995	SlogP: 3.8801	Reactive groups: 0

Topological Properties
Globularity: 0.06122	Sterimol/B1: 2.4904	Sterimol/B2: 2.90519	Sterimol/B3: 4.16251
Sterimol/B4: 12.1788	Sterimol/L: 14.8294

Surface and Volume Properties
Accessible surface: 654.885	Positive charged surface: 425.304	Negative charged surface: 224.186	Volume: 369.125
Hydrophobic surface: 552.926	Hydrophilic surface: 101.959

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.