MMsINC Database Search


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MMsINC code: MMs00618622

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(CC)c1ccc(cc1)\C=C\1/C(=O)N(C2CCCCC2)C(=O)NC/1=O

InChI:

InChI=1/C19H22N2O4/c1-2-25-15-10-8-13(9-11-15)12-16-17(22)20-19(24)21(18(16)23)14-6-4-3-5-7-14/h8-12,14H,2-7H2,1H3,(H,20,22,24)/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1177 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -4.55384	SlogP: 2.8798	Reactive groups: 0

Topological Properties
Globularity: 0.0785806	Sterimol/B1: 2.42752	Sterimol/B2: 3.33408	Sterimol/B3: 3.90916
Sterimol/B4: 9.17773	Sterimol/L: 15.5067

Surface and Volume Properties
Accessible surface: 591.216	Positive charged surface: 406.749	Negative charged surface: 184.466	Volume: 322.5
Hydrophobic surface: 447.971	Hydrophilic surface: 143.245

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.