MMsINC Database Search


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MMsINC code: MMs00101196

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

O(C)c1cc(ccc1OC)\C=C(/C(=O)NC1CCCC1)\C#N

InChI:

InChI=1/C17H20N2O3/c1-21-15-8-7-12(10-16(15)22-2)9-13(11-18)17(20)19-14-5-3-4-6-14/h7-10,14H,3-6H2,1-2H3,(H,19,20)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4147 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.48047	SlogP: 2.66958	Reactive groups: 0

Topological Properties
Globularity: 0.126148	Sterimol/B1: 2.26452	Sterimol/B2: 3.41492	Sterimol/B3: 4.52499
Sterimol/B4: 9.40314	Sterimol/L: 14.9697

Surface and Volume Properties
Accessible surface: 577.367	Positive charged surface: 429.924	Negative charged surface: 147.443	Volume: 298.75
Hydrophobic surface: 470.201	Hydrophilic surface: 107.166

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.