MMsINC Database Search


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MMsINC code: MMs01592169

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O(C)c1c(cccc1OC)\C=C(\C(=O)NC1CCCCC1)/C#N

InChI:

InChI=1/C18H22N2O3/c1-22-16-10-6-7-13(17(16)23-2)11-14(12-19)18(21)20-15-8-4-3-5-9-15/h6-7,10-11,15H,3-5,8-9H2,1-2H3,(H,20,21)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5409 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -3.99569	SlogP: 3.05968	Reactive groups: 0

Topological Properties
Globularity: 0.0268236	Sterimol/B1: 3.17663	Sterimol/B2: 3.54018	Sterimol/B3: 4.9157
Sterimol/B4: 5.01176	Sterimol/L: 18.4763

Surface and Volume Properties
Accessible surface: 587.225	Positive charged surface: 432.399	Negative charged surface: 154.826	Volume: 315.75
Hydrophobic surface: 485.259	Hydrophilic surface: 101.966

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.