MMsINC Database Search


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MMsINC code: MMs01285046

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(CCCCC)c1ccc(cc1OC)\C=C(/C(=O)Nc1cc(O)ccc1)\C#N

InChI:

InChI=1/C22H24N2O4/c1-3-4-5-11-28-20-10-9-16(13-21(20)27-2)12-17(15-23)22(26)24-18-7-6-8-19(25)14-18/h6-10,12-14,25H,3-5,11H2,1-2H3,(H,24,26)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.567 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -5.54588	SlogP: 4.51548	Reactive groups: 0

Topological Properties
Globularity: 0.07232	Sterimol/B1: 3.28456	Sterimol/B2: 4.0411	Sterimol/B3: 4.71796
Sterimol/B4: 10.0212	Sterimol/L: 17.4916

Surface and Volume Properties
Accessible surface: 716.38	Positive charged surface: 494.398	Negative charged surface: 221.983	Volume: 376.875
Hydrophobic surface: 536.461	Hydrophilic surface: 179.919

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.