MMsINC Database Search


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MMsINC code: MMs02684002

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

Oc1ccc(cc1)\C=C(/C(=O)NC1CCCCC1)\C#N

InChI:

InChI=1/C16H18N2O2/c17-11-13(10-12-6-8-15(19)9-7-12)16(20)18-14-4-2-1-3-5-14/h6-10,14,19H,1-5H2,(H,18,20)/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9307 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.53298	SlogP: 2.74808	Reactive groups: 0

Topological Properties
Globularity: 0.102274	Sterimol/B1: 2.5952	Sterimol/B2: 4.67909	Sterimol/B3: 4.77641
Sterimol/B4: 6.75302	Sterimol/L: 13.6139

Surface and Volume Properties
Accessible surface: 519.572	Positive charged surface: 343.269	Negative charged surface: 176.303	Volume: 267.25
Hydrophobic surface: 379.466	Hydrophilic surface: 140.106

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