MMsINC Database Search


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MMsINC code: MMs00619891

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(C)c1ccc(cc1C)\C=C\1/C(=O)N(C2CCCCC2)C(=O)NC/1=O

InChI:

InChI=1/C19H22N2O4/c1-12-10-13(8-9-16(12)25-2)11-15-17(22)20-19(24)21(18(15)23)14-6-4-3-5-7-14/h8-11,14H,3-7H2,1-2H3,(H,20,22,24)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4717 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -4.3871	SlogP: 2.79812	Reactive groups: 0

Topological Properties
Globularity: 0.103948	Sterimol/B1: 2.39149	Sterimol/B2: 5.04662	Sterimol/B3: 5.58005
Sterimol/B4: 6.15023	Sterimol/L: 14.9753

Surface and Volume Properties
Accessible surface: 582.638	Positive charged surface: 418.724	Negative charged surface: 163.914	Volume: 324.25
Hydrophobic surface: 466.955	Hydrophilic surface: 115.683

Pharmacophoric Properties
Hydrogen bond donors: 1	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.