MMsINC Database Search


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MMsINC code: MMs01586801

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(CC(=O)c1cc(n(CCCOC)c1C)C)c1ccc(cc1)C#N

InChI:

InChI=1/C19H22N2O3/c1-14-11-18(15(2)21(14)9-4-10-23-3)19(22)13-24-17-7-5-16(12-20)6-8-17/h5-8,11H,4,9-10,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4787 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -3.19386	SlogP: 3.54122	Reactive groups: 0

Topological Properties
Globularity: 0.0284292	Sterimol/B1: 2.22194	Sterimol/B2: 2.78932	Sterimol/B3: 4.44979
Sterimol/B4: 7.11799	Sterimol/L: 21.5441

Surface and Volume Properties
Accessible surface: 635.183	Positive charged surface: 412.845	Negative charged surface: 222.338	Volume: 332.625
Hydrophobic surface: 501.684	Hydrophilic surface: 133.499

Pharmacophoric Properties
Hydrogen bond donors: 0	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.