MMsINC Database Search


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MMsINC code: MMs01438196

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(CC(=O)c1cc(n(CC=C)c1C)C)c1ccc(cc1OC)C#N

InChI:

InChI=1/C19H20N2O3/c1-5-8-21-13(2)9-16(14(21)3)17(22)12-24-18-7-6-15(11-20)10-19(18)23-4/h5-7,9-10H,1,8,12H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9754 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -3.39606	SlogP: 3.69932	Reactive groups: 0

Topological Properties
Globularity: 0.0226725	Sterimol/B1: 2.28959	Sterimol/B2: 2.73788	Sterimol/B3: 3.92103
Sterimol/B4: 8.02469	Sterimol/L: 18.4864

Surface and Volume Properties
Accessible surface: 614.297	Positive charged surface: 380.402	Negative charged surface: 233.895	Volume: 326.375
Hydrophobic surface: 431.012	Hydrophilic surface: 183.285

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.