MMsINC Database Search


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MMsINC code: MMs01973891

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

Oc1ccccc1C(=O)N\N=C\1/CC(CC=C/1C)C(C)=C

InChI:

InChI=1/C17H20N2O2/c1-11(2)13-9-8-12(3)15(10-13)18-19-17(21)14-6-4-5-7-16(14)20/h4-8,13,20H,1,9-10H2,2-3H3,(H,19,21)/b18-15+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2088 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.66601	SlogP: 3.4104	Reactive groups: 0

Topological Properties
Globularity: 0.0501268	Sterimol/B1: 2.02016	Sterimol/B2: 2.86809	Sterimol/B3: 4.09129
Sterimol/B4: 8.98491	Sterimol/L: 14.5746

Surface and Volume Properties
Accessible surface: 553.617	Positive charged surface: 332.233	Negative charged surface: 221.384	Volume: 289.625
Hydrophobic surface: 413.545	Hydrophilic surface: 140.072

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.