MMsINC Database Search


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MMsINC code: MMs01592179

Type: Neutral
Formula: C₁₉H₂₄N₂O₄

SMILES:

O(C)c1cc(OC)c(OC)cc1\C=C(\C(=O)NC1CCCCC1)/C#N

InChI:

InChI=1/C19H24N2O4/c1-23-16-11-18(25-3)17(24-2)10-13(16)9-14(12-20)19(22)21-15-7-5-4-6-8-15/h9-11,15H,4-8H2,1-3H3,(H,21,22)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0442 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -4.04607	SlogP: 3.06828	Reactive groups: 0

Topological Properties
Globularity: 0.024989	Sterimol/B1: 2.51121	Sterimol/B2: 2.84603	Sterimol/B3: 3.61627
Sterimol/B4: 9.69823	Sterimol/L: 18.8539

Surface and Volume Properties
Accessible surface: 622.286	Positive charged surface: 489.611	Negative charged surface: 132.675	Volume: 338.75
Hydrophobic surface: 519.545	Hydrophilic surface: 102.741

Pharmacophoric Properties
Hydrogen bond donors: 1	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.