MMsINC Database Search


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MMsINC code: MMs01617906

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

Oc1cc(ccc1O)\C=C(/C(=O)NC1CCCCC1C)\C#N

InChI:

InChI=1/C17H20N2O3/c1-11-4-2-3-5-14(11)19-17(22)13(10-18)8-12-6-7-15(20)16(21)9-12/h6-9,11,14,20-21H,2-5H2,1H3,(H,19,22)/b13-8+/t11-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0859 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.3728	SlogP: 2.69968	Reactive groups: 0

Topological Properties
Globularity: 0.0774323	Sterimol/B1: 2.33783	Sterimol/B2: 2.54849	Sterimol/B3: 5.50825
Sterimol/B4: 6.07582	Sterimol/L: 15.9354

Surface and Volume Properties
Accessible surface: 545.394	Positive charged surface: 345.437	Negative charged surface: 199.957	Volume: 292.375
Hydrophobic surface: 355.601	Hydrophilic surface: 189.793

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.