MMsINC Database Search


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MMsINC code: MMs01354065

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O(CCC(=O)Nc1cc(ccc1)C#N)c1ccccc1OCC

InChI:

InChI=1/C18H18N2O3/c1-2-22-16-8-3-4-9-17(16)23-11-10-18(21)20-15-7-5-6-14(12-15)13-19/h3-9,12H,2,10-11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.69 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -4.04213	SlogP: 3.36458	Reactive groups: 0

Topological Properties
Globularity: 0.0191053	Sterimol/B1: 2.03195	Sterimol/B2: 3.09209	Sterimol/B3: 3.17125
Sterimol/B4: 8.28456	Sterimol/L: 17.9749

Surface and Volume Properties
Accessible surface: 610.613	Positive charged surface: 379.537	Negative charged surface: 231.077	Volume: 306.5
Hydrophobic surface: 456.179	Hydrophilic surface: 154.434

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.