MMsINC Database Search


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MMsINC code: MMs01592201

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

Oc1ccc(cc1)\C=C(/C(=O)NC1CCCCC1C)\C#N

InChI:

InChI=1/C17H20N2O2/c1-12-4-2-3-5-16(12)19-17(21)14(11-18)10-13-6-8-15(20)9-7-13/h6-10,12,16,20H,2-5H2,1H3,(H,19,21)/b14-10+/t12-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6367 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.73475	SlogP: 2.99408	Reactive groups: 0

Topological Properties
Globularity: 0.0359245	Sterimol/B1: 2.35456	Sterimol/B2: 2.54428	Sterimol/B3: 4.48699
Sterimol/B4: 6.23542	Sterimol/L: 17.2462

Surface and Volume Properties
Accessible surface: 542.848	Positive charged surface: 341.117	Negative charged surface: 201.731	Volume: 287.375
Hydrophobic surface: 387.92	Hydrophilic surface: 154.928

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.